2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide

C39H40ClF2N9O4 — CID 178163061

About 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide

2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide (PubChem CID 178163061) has the molecular formula C39H40ClF2N9O4 and a molecular weight of 772.26 g/mol. Its IUPAC name is 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide
• PubChem CID: 178163061
• Molecular Formula: C39H40ClF2N9O4
• Molecular Weight: 772.26 g/mol
• Exact Mass: 771.29
• IUPAC Name: 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC3(CC2)CC(C)c2c3c(=O)n3nc(-c4ccc(CN(C)C)c(Cl)c4F)nc3n2CC(=O)Nc2ccc(C3CC3)cc2F)c1O
• InChI: InChI=1S/C39H40ClF2N9O4/c1-20-16-39(11-13-49(14-12-39)37(55)32-34(53)21(2)43-19-44-32)29-33(20)50(18-28(52)45-27-10-8-23(15-26(27)41)22-5-6-22)38-46-35(47-51(38)36(29)54)25-9-7-24(17-48(3)4)30(40)31(25)42/h7-10,15,19-20,22,53H,5-6,11-14,16-18H2,1-4H3,(H,45,52)
• InChIKey: HLPRPMIHULGUTG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.26
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

The IUPAC name of 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide (CID 178163061) is 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

The canonical SMILES for 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide is Cc1ncnc(C(=O)N2CCC3(CC2)CC(C)c2c3c(=O)n3nc(-c4ccc(CN(C)C)c(Cl)c4F)nc3n2CC(=O)Nc2ccc(C3CC3)cc2F)c1O.

What is the InChIKey of 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

The InChIKey is HLPRPMIHULGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClF2N9O4/c1-20-16-39(11-13-49(14-12-39)37(55)32-34(53)21(2)43-19-44-32)29-33(20)50(18-28(52)45-27-10-8-23(15-26(27)41)22-5-6-22)38-46-35(47-51(38)36(29)54)25-9-7-24(17-48(3)4)30(40)31(25)42/h7-10,15,19-20,22,53H,5-6,11-14,16-18H2,1-4H3,(H,45,52).

What are the key properties of 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide has a molecular weight of 772.26 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[3-chloro-4-[(dimethylamino)methyl]-2-fluorophenyl]-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]-N-(4-cyclopropyl-2-fluorophenyl)acetamide is sourced from PubChem (CID 178163061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).