4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

C26H26F4N6O — CID 163779619

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163779619) has the molecular formula C26H26F4N6O and a molecular weight of 514.53 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 163779619
• Molecular Formula: C26H26F4N6O
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.21
• IUPAC Name: 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCC[C@H]2N2CC(F)C2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H26F4N6O/c1-13-23(14(2)37-35-13)21-9-6-16-17(7-8-19(16)32-21)24-18(26(28,29)30)10-31-25(34-24)33-20-4-3-5-22(20)36-11-15(27)12-36/h6-7,9-10,15,20,22H,3-5,8,11-12H2,1-2H3,(H,31,33,34)/t20-,22+/m0/s1
• InChIKey: JNQCXSPSCMSRRC-RBBKRZOGSA-N
• XLogP: 5.14
• TPSA: 79.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163779619) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCC[C@H]2N2CC(F)C2)ncc1C(F)(F)F.

What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is JNQCXSPSCMSRRC-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H26F4N6O/c1-13-23(14(2)37-35-13)21-9-6-16-17(7-8-19(16)32-21)24-18(26(28,29)30)10-31-25(34-24)33-20-4-3-5-22(20)36-11-15(27)12-36/h6-7,9-10,15,20,22H,3-5,8,11-12H2,1-2H3,(H,31,33,34)/t20-,22+/m0/s1.

What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 514.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163779619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).