N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C41H41ClFN9O5 — CID 178163041

About N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (PubChem CID 178163041) has the molecular formula C41H41ClFN9O5 and a molecular weight of 794.29 g/mol. Its IUPAC name is N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• PubChem CID: 178163041
• Molecular Formula: C41H41ClFN9O5
• Molecular Weight: 794.29 g/mol
• Exact Mass: 793.29
• IUPAC Name: N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4ccc([C@@]56CC5CN(C)C6)cc4)nc3n2CC(=O)Nc2cc(F)c(C3CC3)cc2Cl)c1O
• InChI: InChI=1S/C41H41ClFN9O5/c1-21-35(54)33(45-20-44-21)38(56)50-12-10-41(11-13-50)32-34(22(2)57-41)51(18-31(53)46-30-15-29(43)27(14-28(30)42)23-4-5-23)39-47-36(48-52(39)37(32)55)24-6-8-25(9-7-24)40-16-26(40)17-49(3)19-40/h6-9,14-15,20,22-23,26,54H,4-5,10-13,16-19H2,1-3H3,(H,46,53)/t22?,26?,40-/m0/s1
• InChIKey: HXJHZPXCEZNEIK-CZKMGFRTSA-N
• XLogP: 5.10
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.29
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The IUPAC name of N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (CID 178163041) is N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide.

What is the SMILES notation for N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The canonical SMILES for N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)OC(C)c2c3c(=O)n3nc(-c4ccc([C@@]56CC5CN(C)C6)cc4)nc3n2CC(=O)Nc2cc(F)c(C3CC3)cc2Cl)c1O.

What is the InChIKey of N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

The InChIKey is HXJHZPXCEZNEIK-CZKMGFRTSA-N. The full InChI is InChI=1S/C41H41ClFN9O5/c1-21-35(54)33(45-20-44-21)38(56)50-12-10-41(11-13-50)32-34(22(2)57-41)51(18-31(53)46-30-15-29(43)27(14-28(30)42)23-4-5-23)39-47-36(48-52(39)37(32)55)24-6-8-25(9-7-24)40-16-26(40)17-49(3)19-40/h6-9,14-15,20,22-23,26,54H,4-5,10-13,16-19H2,1-3H3,(H,46,53)/t22?,26?,40-/m0/s1.

What are the key properties of N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide?

N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide has a molecular weight of 794.29 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-cyclopropyl-5-fluorophenyl)-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide is sourced from PubChem (CID 178163041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).