4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide

C33H37ClF3N7O3 — CID 155690595

About 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide

4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide (PubChem CID 155690595) has the molecular formula C33H37ClF3N7O3 and a molecular weight of 672.15 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide
• PubChem CID: 155690595
• Molecular Formula: C33H37ClF3N7O3
• Molecular Weight: 672.15 g/mol
• Exact Mass: 671.26
• IUPAC Name: 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide
• SMILES: Cn1c(-c2cn(C3CC4(CC4)C3)nc2C(F)(F)F)cnc1C(=O)C1NC1c1ccc(C(=O)CCC2CCCN(C(N)=O)CC2)c(Cl)c1
• InChI: InChI=1S/C33H37ClF3N7O3/c1-42-24(22-17-44(41-29(22)33(35,36)37)20-14-32(15-20)9-10-32)16-39-30(42)28(46)27-26(40-27)19-5-6-21(23(34)13-19)25(45)7-4-18-3-2-11-43(12-8-18)31(38)47/h5-6,13,16-18,20,26-27,40H,2-4,7-12,14-15H2,1H3,(H2,38,47)
• InChIKey: BBMFYIFNMDPKHB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 138.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.15
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide?

The IUPAC name of 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide (CID 155690595) is 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide.

What is the SMILES notation for 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide?

The canonical SMILES for 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide is Cn1c(-c2cn(C3CC4(CC4)C3)nc2C(F)(F)F)cnc1C(=O)C1NC1c1ccc(C(=O)CCC2CCCN(C(N)=O)CC2)c(Cl)c1.

What is the InChIKey of 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide?

The InChIKey is BBMFYIFNMDPKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N7O3/c1-42-24(22-17-44(41-29(22)33(35,36)37)20-14-32(15-20)9-10-32)16-39-30(42)28(46)27-26(40-27)19-5-6-21(23(34)13-19)25(45)7-4-18-3-2-11-43(12-8-18)31(38)47/h5-6,13,16-18,20,26-27,40H,2-4,7-12,14-15H2,1H3,(H2,38,47).

What are the key properties of 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide?

4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide has a molecular weight of 672.15 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-chloro-4-[3-[1-methyl-5-[1-spiro[2.3]hexan-5-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]aziridin-2-yl]phenyl]-3-oxopropyl]azepane-1-carboxamide is sourced from PubChem (CID 155690595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).