4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide

C28H31F3N6O — CID 161432713

About 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide

4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide (PubChem CID 161432713) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
• PubChem CID: 161432713
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
• SMILES: CN1CCC(NC(=O)c2ccc(Nc3nccc(-c4cnc5c(c4)C(C)(C)CC5)n3)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C28H31F3N6O/c1-27(2)10-6-23-20(27)15-18(16-33-23)22-7-11-32-26(35-22)36-24-5-4-17(14-21(24)28(29,30)31)25(38)34-19-8-12-37(3)13-9-19/h4-5,7,11,14-16,19H,6,8-10,12-13H2,1-3H3,(H,34,38)(H,32,35,36)
• InChIKey: VYFRUQXNAOUWDW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide (CID 161432713) is 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide is CN1CCC(NC(=O)c2ccc(Nc3nccc(-c4cnc5c(c4)C(C)(C)CC5)n3)c(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?

The InChIKey is VYFRUQXNAOUWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-27(2)10-6-23-20(27)15-18(16-33-23)22-7-11-32-26(35-22)36-24-5-4-17(14-21(24)28(29,30)31)25(38)34-19-8-12-37(3)13-9-19/h4-5,7,11,14-16,19H,6,8-10,12-13H2,1-3H3,(H,34,38)(H,32,35,36).

What are the key properties of 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide?

4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 524.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 161432713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).