3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C36H40ClF3N8O2 — CID 10197182

About 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 10197182) has the molecular formula C36H40ClF3N8O2 and a molecular weight of 709.22 g/mol. Its IUPAC name is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 10197182
• Molecular Formula: C36H40ClF3N8O2
• Molecular Weight: 709.22 g/mol
• Exact Mass: 708.29
• IUPAC Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: Cn1c(C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)nc2cnc(N3CCCC3)cc21
• InChI: InChI=1S/C36H40ClF3N8O2/c1-45-30-20-31(46-11-4-5-12-46)42-21-29(30)43-34(45)24(16-22-17-26(36(38,39)40)33(41)27(37)18-22)19-32(49)47-13-9-25(10-14-47)48-15-8-23-6-2-3-7-28(23)44-35(48)50/h2-3,6-7,17-18,20-21,24-25H,4-5,8-16,19,41H2,1H3,(H,44,50)
• InChIKey: MAUTYQIEKHWJMB-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 112.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.22
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 10197182) is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Cn1c(C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)nc2cnc(N3CCCC3)cc21.

What is the InChIKey of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is MAUTYQIEKHWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N8O2/c1-45-30-20-31(46-11-4-5-12-46)42-21-29(30)43-34(45)24(16-22-17-26(36(38,39)40)33(41)27(37)18-22)19-32(49)47-13-9-25(10-14-47)48-15-8-23-6-2-3-7-28(23)44-35(48)50/h2-3,6-7,17-18,20-21,24-25H,4-5,8-16,19,41H2,1H3,(H,44,50).

What are the key properties of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 709.22 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyrrolidin-1-ylimidazo[4,5-c]pyridin-2-yl)butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 10197182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).