N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

C39H39F4N9O4 — CID 178163004

About N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide

N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (PubChem CID 178163004) has the molecular formula C39H39F4N9O4 and a molecular weight of 773.79 g/mol. Its IUPAC name is N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
• PubChem CID: 178163004
• Molecular Formula: C39H39F4N9O4
• Molecular Weight: 773.79 g/mol
• Exact Mass: 773.31
• IUPAC Name: N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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)CC(C)c2c3c(=O)n3nc(-c4cc(F)c(CN(C)C)cc4F)nc3n2CC(=O)Nc2cc(F)c(C3CC3)cc2F)c1O
• InChI: InChI=1S/C39H39F4N9O4/c1-19-15-39(7-9-50(10-8-39)37(56)32-34(54)20(2)44-18-45-32)31-33(19)51(17-30(53)46-29-14-27(42)23(12-28(29)43)21-5-6-21)38-47-35(48-52(38)36(31)55)24-13-25(40)22(11-26(24)41)16-49(3)4/h11-14,18-19,21,54H,5-10,15-17H2,1-4H3,(H,46,53)
• InChIKey: CJSAGXCJYOPQMJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.79
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide (CID 178163004) is N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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)CC(C)c2c3c(=O)n3nc(-c4cc(F)c(CN(C)C)cc4F)nc3n2CC(=O)Nc2cc(F)c(C3CC3)cc2F)c1O.

What is the InChIKey of N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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 CJSAGXCJYOPQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F4N9O4/c1-19-15-39(7-9-50(10-8-39)37(56)32-34(54)20(2)44-18-45-32)31-33(19)51(17-30(53)46-29-14-27(42)23(12-28(29)43)21-5-6-21)38-47-35(48-52(38)36(31)55)24-13-25(40)22(11-26(24)41)16-49(3)4/h11-14,18-19,21,54H,5-10,15-17H2,1-4H3,(H,46,53).

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

N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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 773.79 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclopropyl-2,5-difluorophenyl)-2-[11-[4-[(dimethylamino)methyl]-2,5-difluorophenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[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 178163004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).