2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone

C33H34F4N4O2 — CID 157437447

About 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone

2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157437447) has the molecular formula C33H34F4N4O2 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 157437447
• Molecular Formula: C33H34F4N4O2
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CC(=O)C1=Cc2cc(NCc3cc(CC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3F)cnc2C1
• InChI: InChI=1S/C33H34F4N4O2/c1-20(42)24-12-25-13-27(17-39-31(25)15-24)38-16-26-10-21(4-7-30(26)34)11-32(43)22-5-6-23(29(14-22)33(35,36)37)18-41-9-8-28(19-41)40(2)3/h4-7,10,12-14,17,28,38H,8-9,11,15-16,18-19H2,1-3H3/t28-/m0/s1
• InChIKey: BRGUNWBTVYVCBD-NDEPHWFRSA-N
• XLogP: 5.94
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 157437447) is 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is CC(=O)C1=Cc2cc(NCc3cc(CC(=O)c4ccc(CN5CC[C@H](N(C)C)C5)c(C(F)(F)F)c4)ccc3F)cnc2C1.

What is the InChIKey of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is BRGUNWBTVYVCBD-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34F4N4O2/c1-20(42)24-12-25-13-27(17-39-31(25)15-24)38-16-26-10-21(4-7-30(26)34)11-32(43)22-5-6-23(29(14-22)33(35,36)37)18-41-9-8-28(19-41)40(2)3/h4-7,10,12-14,17,28,38H,8-9,11,15-16,18-19H2,1-3H3/t28-/m0/s1.

What are the key properties of 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 594.65 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(6-acetyl-7H-cyclopenta[b]pyridin-3-yl)amino]methyl]-4-fluorophenyl]-1-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157437447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).