3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C167H224Cl2FN53O8S — CID 162093158

IUPAC3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n1.CCCn1nccc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.CNC(=O)c1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)nn1C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)cnn3C(C)C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4c(s3)CCCC4)cc2cc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccn(CC(C)F)n3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cnn(C4CCCC4)c3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C27H34N4OS.C25H34N8O.2C23H31ClN8O.C23H31FN8O.C23H31N9O2.C23H32N8O/c1-18-10-12-29(16-18)24-15-21-14-22(28-31(21)17-19(24)2)23-8-5-6-11-30(23)27(32)26-13-20-7-3-4-9-25(20)33-26;1-17-14-33-23(28-24(17)30-11-9-19(26)16-30)12-21(29-33)22-8-4-5-10-31(22)25(34)18-13-27-32(15-18)20-6-2-3-7-20;1-14(2)32-21(17(24)11-26-32)23(33)30-8-5-4-6-19(30)18-10-20-27-22(15(3)12-31(20)28-18)29-9-7-16(25)13-29;1-3-8-30-14-17(24)21(28-30)23(33)31-9-5-4-6-19(31)18-11-20-26-22(15(2)12-32(20)27-18)29-10-7-16(25)13-29;1-15-12-32-21(26-22(15)29-9-6-17(25)14-29)11-19(28-32)20-5-3-4-8-31(20)23(33)18-7-10-30(27-18)13-16(2)24;1-14-12-32-20(26-21(14)30-9-7-15(24)13-30)11-16(28-32)18-6-4-5-8-31(18)23(34)17-10-19(22(33)25-2)29(3)27-17;1-3-10-30-20(7-9-25-30)23(32)29-11-5-4-6-19(29)18-13-21-26-22(16(2)14-31(21)27-18)28-12-8-17(24)15-28/h13-15,17-18,23H,3-12,16H2,1-2H3;12-15,19-20,22H,2-11,16,26H2,1H3;10-12,14,16,19H,4-9,13,25H2,1-3H3;11-12,14,16,19H,3-10,13,25H2,1-2H3;7,10-12,16-17,20H,3-6,8-9,13-14,25H2,1-2H3;10-12,15,18H,4-9,13,24H2,1-3H3,(H,25,33);7,9,13-14,17,19H,3-6,8,10-12,15,24H2,1-2H3/t18-,23-;19-,22-;2*16-,19-;16?,17-,20-;15-,18-;17-,19-/m0000000/s1
InChIKeyZDWPPARCZZTZHB-LDWVQZKLSA-N
MW3223.96 g/mol
LogP21.71
Rot. Bonds30

About 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 162093158) has the molecular formula C167H224Cl2FN53O8S and a molecular weight of 3223.96 g/mol. Its IUPAC name is 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID162093158
Molecular FormulaC167H224Cl2FN53O8S
Molecular Weight3223.96 g/mol
Exact Mass3220.78
IUPAC Name3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n1.CCCn1nccc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.CNC(=O)c1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)nn1C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)cnn3C(C)C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4c(s3)CCCC4)cc2cc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccn(CC(C)F)n3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cnn(C4CCCC4)c3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C27H34N4OS.C25H34N8O.2C23H31ClN8O.C23H31FN8O.C23H31N9O2.C23H32N8O/c1-18-10-12-29(16-18)24-15-21-14-22(28-31(21)17-19(24)2)23-8-5-6-11-30(23)27(32)26-13-20-7-3-4-9-25(20)33-26;1-17-14-33-23(28-24(17)30-11-9-19(26)16-30)12-21(29-33)22-8-4-5-10-31(22)25(34)18-13-27-32(15-18)20-6-2-3-7-20;1-14(2)32-21(17(24)11-26-32)23(33)30-8-5-4-6-19(30)18-10-20-27-22(15(3)12-31(20)28-18)29-9-7-16(25)13-29;1-3-8-30-14-17(24)21(28-30)23(33)31-9-5-4-6-19(31)18-11-20-26-22(15(2)12-32(20)27-18)29-10-7-16(25)13-29;1-15-12-32-21(26-22(15)29-9-6-17(25)14-29)11-19(28-32)20-5-3-4-8-31(20)23(33)18-7-10-30(27-18)13-16(2)24;1-14-12-32-20(26-21(14)30-9-7-15(24)13-30)11-16(28-32)18-6-4-5-8-31(18)23(34)17-10-19(22(33)25-2)29(3)27-17;1-3-10-30-20(7-9-25-30)23(32)29-11-5-4-6-19(29)18-13-21-26-22(16(2)14-31(21)27-18)28-12-8-17(24)15-28/h13-15,17-18,23H,3-12,16H2,1-2H3;12-15,19-20,22H,2-11,16,26H2,1H3;10-12,14,16,19H,4-9,13,25H2,1-3H3;11-12,14,16,19H,3-10,13,25H2,1-2H3;7,10-12,16-17,20H,3-6,8-9,13-14,25H2,1-2H3;10-12,15,18H,4-9,13,24H2,1-3H3,(H,25,33);7,9,13-14,17,19H,3-6,8,10-12,15,24H2,1-2H3/t18-,23-;19-,22-;2*16-,19-;16?,17-,20-;15-,18-;17-,19-/m0000000/s1
InChIKeyZDWPPARCZZTZHB-LDWVQZKLSA-N
XLogP21.71
TPSA655.43 Ų
H-Bond Donors7
H-Bond Acceptors54
Rotatable Bonds30
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003223.96
LogP ≤ 521.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1054

Analyze 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 162093158) is 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CCCn1cc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n1.CCCn1nccc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.CNC(=O)c1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)nn1C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)cnn3C(C)C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4c(s3)CCCC4)cc2cc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccn(CC(C)F)n3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cnn(C4CCCC4)c3)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is ZDWPPARCZZTZHB-LDWVQZKLSA-N. The full InChI is InChI=1S/C27H34N4OS.C25H34N8O.2C23H31ClN8O.C23H31FN8O.C23H31N9O2.C23H32N8O/c1-18-10-12-29(16-18)24-15-21-14-22(28-31(21)17-19(24)2)23-8-5-6-11-30(23)27(32)26-13-20-7-3-4-9-25(20)33-26;1-17-14-33-23(28-24(17)30-11-9-19(26)16-30)12-21(29-33)22-8-4-5-10-31(22)25(34)18-13-27-32(15-18)20-6-2-3-7-20;1-14(2)32-21(17(24)11-26-32)23(33)30-8-5-4-6-19(30)18-10-20-27-22(15(3)12-31(20)28-18)29-9-7-16(25)13-29;1-3-8-30-14-17(24)21(28-30)23(33)31-9-5-4-6-19(31)18-11-20-26-22(15(2)12-32(20)27-18)29-10-7-16(25)13-29;1-15-12-32-21(26-22(15)29-9-6-17(25)14-29)11-19(28-32)20-5-3-4-8-31(20)23(33)18-7-10-30(27-18)13-16(2)24;1-14-12-32-20(26-21(14)30-9-7-15(24)13-30)11-16(28-32)18-6-4-5-8-31(18)23(34)17-10-19(22(33)25-2)29(3)27-17;1-3-10-30-20(7-9-25-30)23(32)29-11-5-4-6-19(29)18-13-21-26-22(16(2)14-31(21)27-18)28-12-8-17(24)15-28/h13-15,17-18,23H,3-12,16H2,1-2H3;12-15,19-20,22H,2-11,16,26H2,1H3;10-12,14,16,19H,4-9,13,25H2,1-3H3;11-12,14,16,19H,3-10,13,25H2,1-2H3;7,10-12,16-17,20H,3-6,8-9,13-14,25H2,1-2H3;10-12,15,18H,4-9,13,24H2,1-3H3,(H,25,33);7,9,13-14,17,19H,3-6,8,10-12,15,24H2,1-2H3/t18-,23-;19-,22-;2*16-,19-;16?,17-,20-;15-,18-;17-,19-/m0000000/s1.
What are the key properties of 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 3223.96 g/mol, XLogP of 21.71, 30 rotatable bonds, 7 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-N,1-dimethylpyrazole-5-carboxamide;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-1-propylpyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-cyclopentylpyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-(2-fluoropropyl)pyrazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 162093158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).