(4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone

C99H129FN26O4S — CID 160564274

IUPAC(4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone
SMILESCCCn1nc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)nn3C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)c(F)c(C)c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4ccsc4n3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C26H32FN5O.2C25H35N7O.C23H27N7OS/c1-16-8-10-30(14-16)25-19(4)15-32-23(28-25)13-21(29-32)22-7-5-6-9-31(22)26(33)20-11-17(2)24(27)18(3)12-20;1-16(2)19-12-22(29(5)27-19)25(33)31-10-7-6-8-21(31)20-13-23-26-24(18(4)15-32(23)28-20)30-11-9-17(3)14-30;1-5-10-31-22(13-19(4)27-31)25(33)30-11-7-6-8-21(30)20-14-23-26-24(18(3)16-32(23)28-20)29-12-9-17(2)15-29;1-15-6-8-27(12-15)21-16(2)13-30-20(25-21)11-17(26-30)19-5-3-4-7-29(19)22(31)18-14-28-9-10-32-23(28)24-18/h11-13,15-16,22H,5-10,14H2,1-4H3;12-13,15-17,21H,6-11,14H2,1-5H3;13-14,16-17,21H,5-12,15H2,1-4H3;9-11,13-15,19H,3-8,12H2,1-2H3/t16-,22-;2*17-,21-;15-,19-/m0000/s1
InChIKeyQZSIWWKWLKLJND-NZCQCEJSSA-N
MW1798.36 g/mol
LogP17.24
Rot. Bonds15

About (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone

(4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone (PubChem CID 160564274) has the molecular formula C99H129FN26O4S and a molecular weight of 1798.36 g/mol. Its IUPAC name is (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone
PubChem CID160564274
Molecular FormulaC99H129FN26O4S
Molecular Weight1798.36 g/mol
Exact Mass1797.04
IUPAC Name(4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone
SMILESCCCn1nc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)nn3C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)c(F)c(C)c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4ccsc4n3)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C26H32FN5O.2C25H35N7O.C23H27N7OS/c1-16-8-10-30(14-16)25-19(4)15-32-23(28-25)13-21(29-32)22-7-5-6-9-31(22)26(33)20-11-17(2)24(27)18(3)12-20;1-16(2)19-12-22(29(5)27-19)25(33)31-10-7-6-8-21(31)20-13-23-26-24(18(4)15-32(23)28-20)30-11-9-17(3)14-30;1-5-10-31-22(13-19(4)27-31)25(33)30-11-7-6-8-21(30)20-14-23-26-24(18(3)16-32(23)28-20)29-12-9-17(2)15-29;1-15-6-8-27(12-15)21-16(2)13-30-20(25-21)11-17(26-30)19-5-3-4-7-29(19)22(31)18-14-28-9-10-32-23(28)24-18/h11-13,15-16,22H,5-10,14H2,1-4H3;12-13,15-17,21H,6-11,14H2,1-5H3;13-14,16-17,21H,5-12,15H2,1-4H3;9-11,13-15,19H,3-8,12H2,1-2H3/t16-,22-;2*17-,21-;15-,19-/m0000/s1
InChIKeyQZSIWWKWLKLJND-NZCQCEJSSA-N
XLogP17.24
TPSA267.90 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.36
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone?
The IUPAC name of (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone (CID 160564274) is (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone.
What is the SMILES notation for (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone?
The canonical SMILES for (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone is CCCn1nc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)nn3C)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C)c(F)c(C)c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4ccsc4n3)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone?
The InChIKey is QZSIWWKWLKLJND-NZCQCEJSSA-N. The full InChI is InChI=1S/C26H32FN5O.2C25H35N7O.C23H27N7OS/c1-16-8-10-30(14-16)25-19(4)15-32-23(28-25)13-21(29-32)22-7-5-6-9-31(22)26(33)20-11-17(2)24(27)18(3)12-20;1-16(2)19-12-22(29(5)27-19)25(33)31-10-7-6-8-21(31)20-13-23-26-24(18(4)15-32(23)28-20)30-11-9-17(3)14-30;1-5-10-31-22(13-19(4)27-31)25(33)30-11-7-6-8-21(30)20-14-23-26-24(18(3)16-32(23)28-20)29-12-9-17(2)15-29;1-15-6-8-27(12-15)21-16(2)13-30-20(25-21)11-17(26-30)19-5-3-4-7-29(19)22(31)18-14-28-9-10-32-23(28)24-18/h11-13,15-16,22H,5-10,14H2,1-4H3;12-13,15-17,21H,6-11,14H2,1-5H3;13-14,16-17,21H,5-12,15H2,1-4H3;9-11,13-15,19H,3-8,12H2,1-2H3/t16-,22-;2*17-,21-;15-,19-/m0000/s1.
What are the key properties of (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone?
(4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone has a molecular weight of 1798.36 g/mol, XLogP of 17.24, 15 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;imidazo[2,1-b][1,3]thiazol-6-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-2-propylpyrazol-3-yl)methanone is sourced from PubChem (CID 160564274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).