2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C28H30F3N3O4 — CID 134609473

About 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609473) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• PubChem CID: 134609473
• Molecular Formula: C28H30F3N3O4
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1
• InChI: InChI=1S/C28H30F3N3O4/c1-18-3-4-21(33-26(36)19-5-8-32-23(13-19)27(2,30)31)16-22(18)20-14-24(34-25(15-20)38-12-9-35)28(17-29)6-10-37-11-7-28/h3-5,8,13-16,35H,6-7,9-12,17H2,1-2H3,(H,33,36)
• InChIKey: FWCRDIDARBEOIS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609473) is 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1.

What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The InChIKey is FWCRDIDARBEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-18-3-4-21(33-26(36)19-5-8-32-23(13-19)27(2,30)31)16-22(18)20-14-24(34-25(15-20)38-12-9-35)28(17-29)6-10-37-11-7-28/h3-5,8,13-16,35H,6-7,9-12,17H2,1-2H3,(H,33,36).

What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).