(1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile

C81H96N18O3 — CID 160738081

IUPAC(1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ccn(C)c4c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(C(C)C#N)c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3ccn4C)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/3C27H32N6O/c1-18-10-14-31(16-18)26-19(2)17-33-25(28-26)15-22(29-33)24-8-4-5-12-32(24)27(34)21-7-6-9-23-20(21)11-13-30(23)3;1-18-9-13-31(16-18)26-19(2)17-33-25(28-26)15-22(29-33)23-6-4-5-11-32(23)27(34)21-8-7-20-10-12-30(3)24(20)14-21;1-18-10-12-31(16-18)26-20(3)17-33-25(29-26)14-23(30-33)24-9-4-5-11-32(24)27(34)22-8-6-7-21(13-22)19(2)15-28/h6-7,9,11,13,15,17-18,24H,4-5,8,10,12,14,16H2,1-3H3;7-8,10,12,14-15,17-18,23H,4-6,9,11,13,16H2,1-3H3;6-8,13-14,17-19,24H,4-5,9-12,16H2,1-3H3/t18-,24-;18-,23-;18-,19?,24-/m000/s1
InChIKeyRVFDLQOHEMNPNI-FLWSGOQXSA-N
MW1369.78 g/mol
LogP14.36
Rot. Bonds10

About (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile

(1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile (PubChem CID 160738081) has the molecular formula C81H96N18O3 and a molecular weight of 1369.78 g/mol. Its IUPAC name is (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile.

Molecular Properties

Compound Name(1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile
PubChem CID160738081
Molecular FormulaC81H96N18O3
Molecular Weight1369.78 g/mol
Exact Mass1368.79
IUPAC Name(1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ccn(C)c4c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(C(C)C#N)c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3ccn4C)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/3C27H32N6O/c1-18-10-14-31(16-18)26-19(2)17-33-25(28-26)15-22(29-33)24-8-4-5-12-32(24)27(34)21-7-6-9-23-20(21)11-13-30(23)3;1-18-9-13-31(16-18)26-19(2)17-33-25(28-26)15-22(29-33)23-6-4-5-11-32(23)27(34)21-8-7-20-10-12-30(3)24(20)14-21;1-18-10-12-31(16-18)26-20(3)17-33-25(29-26)14-23(30-33)24-9-4-5-11-32(24)27(34)22-8-6-7-21(13-22)19(2)15-28/h6-7,9,11,13,15,17-18,24H,4-5,8,10,12,14,16H2,1-3H3;7-8,10,12,14-15,17-18,23H,4-6,9,11,13,16H2,1-3H3;6-8,13-14,17-19,24H,4-5,9-12,16H2,1-3H3/t18-,24-;18-,23-;18-,19?,24-/m000/s1
InChIKeyRVFDLQOHEMNPNI-FLWSGOQXSA-N
XLogP14.36
TPSA194.87 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.78
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Methylindol-3-yl)-1-naphthalen-1-yl-4-[1-(3-piperidin-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
CID 45270890
US20240025884, Example 423
CID 170672808
US20240025884, Example 408
CID 170672975
US20240025884, Example 411
CID 170673034
US20240025884, Example 432
CID 170673096
US20240025884, Example 430
CID 170673203
US20240025884, Example 424
CID 170673257
US20240025884, Example 450
CID 170715296
US12473304, Example 81
CID 156829252
US12473304, Example 379
CID 156829284
US12473304, Example 83
CID 156829423
4-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;3-[3-(dimethylamino)propylamino]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 89905037

Frequently Asked Questions

What is the IUPAC name of (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile?
The IUPAC name of (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile (CID 160738081) is (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile.
What is the SMILES notation for (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile?
The canonical SMILES for (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4ccn(C)c4c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(C(C)C#N)c3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3ccn4C)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile?
The InChIKey is RVFDLQOHEMNPNI-FLWSGOQXSA-N. The full InChI is InChI=1S/3C27H32N6O/c1-18-10-14-31(16-18)26-19(2)17-33-25(28-26)15-22(29-33)24-8-4-5-12-32(24)27(34)21-7-6-9-23-20(21)11-13-30(23)3;1-18-9-13-31(16-18)26-19(2)17-33-25(28-26)15-22(29-33)23-6-4-5-11-32(23)27(34)21-8-7-20-10-12-30(3)24(20)14-21;1-18-10-12-31(16-18)26-20(3)17-33-25(29-26)14-23(30-33)24-9-4-5-11-32(24)27(34)22-8-6-7-21(13-22)19(2)15-28/h6-7,9,11,13,15,17-18,24H,4-5,8,10,12,14,16H2,1-3H3;7-8,10,12,14-15,17-18,23H,4-6,9,11,13,16H2,1-3H3;6-8,13-14,17-19,24H,4-5,9-12,16H2,1-3H3/t18-,24-;18-,23-;18-,19?,24-/m000/s1.
What are the key properties of (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile?
(1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile has a molecular weight of 1369.78 g/mol, XLogP of 14.36, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(1-methylindol-6-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[3-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]propanenitrile is sourced from PubChem (CID 160738081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).