4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C35H46F3N7O3 — CID 162563963

About 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162563963) has the molecular formula C35H46F3N7O3 and a molecular weight of 669.79 g/mol. Its IUPAC name is 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 162563963
• Molecular Formula: C35H46F3N7O3
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.36
• IUPAC Name: 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CC2N[C@@]23C[C@@]32CCCC[C@H]2N(C)C(=O)C2CCC2)n1
• InChI: InChI=1S/C35H46F3N7O3/c1-44-15-12-23(13-16-44)40-30(46)22-10-11-25(27(17-22)48-3)41-32-39-19-24(35(36,37)38)26(42-32)18-28-34(43-28)20-33(34)14-5-4-9-29(33)45(2)31(47)21-7-6-8-21/h10-11,17,19,21,23,28-29,43H,4-9,12-16,18,20H2,1-3H3,(H,40,46)(H,39,41,42)/t28?,29-,33-,34+/m1/s1
• InChIKey: ZHHBGDXJBPCWGI-KXHUMRLPSA-N
• XLogP: 4.92
• TPSA: 121.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
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-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 162563963) is 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CC2N[C@@]23C[C@@]32CCCC[C@H]2N(C)C(=O)C2CCC2)n1.

What is the InChIKey of 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is ZHHBGDXJBPCWGI-KXHUMRLPSA-N. The full InChI is InChI=1S/C35H46F3N7O3/c1-44-15-12-23(13-16-44)40-30(46)22-10-11-25(27(17-22)48-3)41-32-39-19-24(35(36,37)38)26(42-32)18-28-34(43-28)20-33(34)14-5-4-9-29(33)45(2)31(47)21-7-6-8-21/h10-11,17,19,21,23,28-29,43H,4-9,12-16,18,20H2,1-3H3,(H,40,46)(H,39,41,42)/t28?,29-,33-,34+/m1/s1.

What are the key properties of 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 669.79 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(3R,4R,5R)-5-[cyclobutanecarbonyl(methyl)amino]-2-azadispiro[2.0.54.13]decan-1-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 162563963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).