2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile

C35H37FN8O — CID 171516096

About 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile

2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile (PubChem CID 171516096) has the molecular formula C35H37FN8O and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile
• PubChem CID: 171516096
• Molecular Formula: C35H37FN8O
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.31
• IUPAC Name: 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile
• SMILES: Cc1ccc(-c2nncn2C)c(-c2cc(NCC3(CC#N)CC3)nc(N3Cc4c(F)cc(CNC5CCCC5)cc4C3=O)c2)c1
• InChI: InChI=1S/C35H37FN8O/c1-22-7-8-26(33-42-40-21-43(33)2)27(13-22)24-16-31(39-20-35(9-10-35)11-12-37)41-32(17-24)44-19-29-28(34(44)45)14-23(15-30(29)36)18-38-25-5-3-4-6-25/h7-8,13-17,21,25,38H,3-6,9-11,18-20H2,1-2H3,(H,39,41)
• InChIKey: JGKYVWQDCAJBCT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile (CID 171516096) is 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile is Cc1ccc(-c2nncn2C)c(-c2cc(NCC3(CC#N)CC3)nc(N3Cc4c(F)cc(CNC5CCCC5)cc4C3=O)c2)c1.

What is the InChIKey of 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

The InChIKey is JGKYVWQDCAJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O/c1-22-7-8-26(33-42-40-21-43(33)2)27(13-22)24-16-31(39-20-35(9-10-35)11-12-37)41-32(17-24)44-19-29-28(34(44)45)14-23(15-30(29)36)18-38-25-5-3-4-6-25/h7-8,13-17,21,25,38H,3-6,9-11,18-20H2,1-2H3,(H,39,41).

What are the key properties of 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile?

2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile has a molecular weight of 604.73 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[6-[5-[(cyclopentylamino)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-[5-methyl-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 171516096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).