6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

C22H17ClF3N5 — CID 166527344

About 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 166527344) has the molecular formula C22H17ClF3N5 and a molecular weight of 443.86 g/mol. Its IUPAC name is 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 166527344
• Molecular Formula: C22H17ClF3N5
• Molecular Weight: 443.86 g/mol
• Exact Mass: 443.11
• IUPAC Name: 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(-c3cccnc3Cl)cnc2n1
• InChI: InChI=1S/C22H17ClF3N5/c1-11(14-5-3-6-16(18(14)24)20(25)26)29-22-17-9-13(15-7-4-8-27-19(15)23)10-28-21(17)30-12(2)31-22/h3-11,20H,1-2H3,(H,28,29,30,31)/t11-/m1/s1
• InChIKey: ROSWCCZGSHHTKV-LLVKDONJSA-N
• XLogP: 6.30
• TPSA: 63.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.86
LogP ≤ 5	6.30
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 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 166527344) is 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(-c3cccnc3Cl)cnc2n1.

What is the InChIKey of 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is ROSWCCZGSHHTKV-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17ClF3N5/c1-11(14-5-3-6-16(18(14)24)20(25)26)29-22-17-9-13(15-7-4-8-27-19(15)23)10-28-21(17)30-12(2)31-22/h3-11,20H,1-2H3,(H,28,29,30,31)/t11-/m1/s1.

What are the key properties of 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine?

6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 443.86 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166527344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).