N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide

C24H27F3N6O2 — CID 170730476

About N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide (PubChem CID 170730476) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide
• PubChem CID: 170730476
• Molecular Formula: C24H27F3N6O2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.21
• IUPAC Name: N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide
• SMILES: CCCCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCCc2cccnc2F)cn1
• InChI: InChI=1S/C24H27F3N6O2/c1-4-5-8-21(34)32-19-13-17(31-20-12-15(2)30-23(33-20)24(3,26)27)18(14-29-19)35-11-9-16-7-6-10-28-22(16)25/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3,(H2,29,30,31,32,33,34)
• InChIKey: GRSALIZHGXNPKF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide?

The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide (CID 170730476) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide.

What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide?

The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide is CCCCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCCc2cccnc2F)cn1.

What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide?

The InChIKey is GRSALIZHGXNPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-4-5-8-21(34)32-19-13-17(31-20-12-15(2)30-23(33-20)24(3,26)27)18(14-29-19)35-11-9-16-7-6-10-28-22(16)25/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3,(H2,29,30,31,32,33,34).

What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide?

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide has a molecular weight of 488.51 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[2-(2-fluoro-3-pyridinyl)ethoxy]-2-pyridinyl]pentanamide is sourced from PubChem (CID 170730476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).