1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine

C35H34F2N6O2S — CID 159869293

About 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 159869293) has the molecular formula C35H34F2N6O2S and a molecular weight of 640.76 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine
• PubChem CID: 159869293
• Molecular Formula: C35H34F2N6O2S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.24
• IUPAC Name: 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine
• SMILES: CS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(C4=NCc5ccc(-c6cncc(CNCC7CCCC7)c6)c(F)c54)nc23)c1
• InChI: InChI=1S/C35H34F2N6O2S/c1-46(44,45)11-9-22-12-25(15-27(36)14-22)32-33-29(8-10-40-32)42-35(43-33)34-30-24(20-41-34)6-7-28(31(30)37)26-13-23(18-39-19-26)17-38-16-21-4-2-3-5-21/h6-8,10,12-15,18-19,21,38H,2-5,9,11,16-17,20H2,1H3,(H,42,43)
• InChIKey: NSDATEBCMNRJKZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 112.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine?

The IUPAC name of 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine (CID 159869293) is 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine.

What is the SMILES notation for 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine?

The canonical SMILES for 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine is CS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(C4=NCc5ccc(-c6cncc(CNCC7CCCC7)c6)c(F)c54)nc23)c1.

What is the InChIKey of 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine?

The InChIKey is NSDATEBCMNRJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O2S/c1-46(44,45)11-9-22-12-25(15-27(36)14-22)32-33-29(8-10-40-32)42-35(43-33)34-30-24(20-41-34)6-7-28(31(30)37)26-13-23(18-39-19-26)17-38-16-21-4-2-3-5-21/h6-8,10,12-15,18-19,21,38H,2-5,9,11,16-17,20H2,1H3,(H,42,43).

What are the key properties of 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine?

1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 640.76 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[[5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-isoindol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 159869293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).