7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine

C25H28ClF4N5 — CID 164918233

About 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918233) has the molecular formula C25H28ClF4N5 and a molecular weight of 509.98 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164918233
• Molecular Formula: C25H28ClF4N5
• Molecular Weight: 509.98 g/mol
• Exact Mass: 509.20
• IUPAC Name: 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C25H28ClF4N5/c1-13(2)35-10-8-16(9-11-35)18-12-19-23(32-15(4)33-24(19)34-22(18)26)31-14(3)17-6-5-7-20(21(17)27)25(28,29)30/h5-7,12-14,16H,8-11H2,1-4H3,(H,31,32,33,34)/t14-/m1/s1
• InChIKey: FHIXLJAGPOZMHX-CQSZACIVSA-N
• XLogP: 6.91
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.98
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918233) is 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1.

What is the InChIKey of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is FHIXLJAGPOZMHX-CQSZACIVSA-N. The full InChI is InChI=1S/C25H28ClF4N5/c1-13(2)35-10-8-16(9-11-35)18-12-19-23(32-15(4)33-24(19)34-22(18)26)31-14(3)17-6-5-7-20(21(17)27)25(28,29)30/h5-7,12-14,16H,8-11H2,1-4H3,(H,31,32,33,34)/t14-/m1/s1.

What are the key properties of 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 509.98 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).