(2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C74H90Cl2F3N17O4 — CID 158710375

IUPAC(2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(F)c(C)c3Cl)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3OC(F)F)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C25H29ClFN5O.C25H29F2N5O2.C24H32ClN7O/c1-15-9-11-30(13-15)24-16(2)14-32-22(28-24)12-20(29-32)21-6-4-5-10-31(21)25(33)18-7-8-19(27)17(3)23(18)26;1-16-10-12-30(14-16)23-17(2)15-32-22(28-23)13-19(29-32)20-8-5-6-11-31(20)24(33)18-7-3-4-9-21(18)34-25(26)27;1-4-9-30-15-18(25)22(28-30)24(33)31-10-6-5-7-20(31)19-12-21-26-23(17(3)14-32(21)27-19)29-11-8-16(2)13-29/h7-8,12,14-15,21H,4-6,9-11,13H2,1-3H3;3-4,7,9,13,15-16,20,25H,5-6,8,10-12,14H2,1-2H3;12,14-16,20H,4-11,13H2,1-3H3/t15-,21-;2*16-,20-/m000/s1
InChIKeyIIQFYBRBMHGNLH-SYQXTDPASA-N
MW1409.55 g/mol
LogP14.72
Rot. Bonds13

About (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 158710375) has the molecular formula C74H90Cl2F3N17O4 and a molecular weight of 1409.55 g/mol. Its IUPAC name is (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID158710375
Molecular FormulaC74H90Cl2F3N17O4
Molecular Weight1409.55 g/mol
Exact Mass1407.67
IUPAC Name(2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(F)c(C)c3Cl)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3OC(F)F)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C25H29ClFN5O.C25H29F2N5O2.C24H32ClN7O/c1-15-9-11-30(13-15)24-16(2)14-32-22(28-24)12-20(29-32)21-6-4-5-10-31(21)25(33)18-7-8-19(27)17(3)23(18)26;1-16-10-12-30(14-16)23-17(2)15-32-22(28-23)13-19(29-32)20-8-5-6-11-31(20)24(33)18-7-3-4-9-21(18)34-25(26)27;1-4-9-30-15-18(25)22(28-30)24(33)31-10-6-5-7-20(31)19-12-21-26-23(17(3)14-32(21)27-19)29-11-8-16(2)13-29/h7-8,12,14-15,21H,4-6,9-11,13H2,1-3H3;3-4,7,9,13,15-16,20,25H,5-6,8,10-12,14H2,1-2H3;12,14-16,20H,4-11,13H2,1-3H3/t15-,21-;2*16-,20-/m000/s1
InChIKeyIIQFYBRBMHGNLH-SYQXTDPASA-N
XLogP14.72
TPSA188.27 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms100
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.55
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 158710375) is (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is CCCn1cc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(F)c(C)c3Cl)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3OC(F)F)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is IIQFYBRBMHGNLH-SYQXTDPASA-N. The full InChI is InChI=1S/C25H29ClFN5O.C25H29F2N5O2.C24H32ClN7O/c1-15-9-11-30(13-15)24-16(2)14-32-22(28-24)12-20(29-32)21-6-4-5-10-31(21)25(33)18-7-8-19(27)17(3)23(18)26;1-16-10-12-30(14-16)23-17(2)15-32-22(28-23)13-19(29-32)20-8-5-6-11-31(20)24(33)18-7-3-4-9-21(18)34-25(26)27;1-4-9-30-15-18(25)22(28-30)24(33)31-10-6-5-7-20(31)19-12-21-26-23(17(3)14-32(21)27-19)29-11-8-16(2)13-29/h7-8,12,14-15,21H,4-6,9-11,13H2,1-3H3;3-4,7,9,13,15-16,20,25H,5-6,8,10-12,14H2,1-2H3;12,14-16,20H,4-11,13H2,1-3H3/t15-,21-;2*16-,20-/m000/s1.
What are the key properties of (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
(2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 1409.55 g/mol, XLogP of 14.72, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 158710375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).