2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C30H27F2N3O4 — CID 134609423

About 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609423) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• PubChem CID: 134609423
• Molecular Formula: C30H27F2N3O4
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(OCc2ccccc2)c(C2(O)COC2)c1
• InChI: InChI=1S/C30H27F2N3O4/c1-19-8-9-23(35-27(36)21-10-11-33-26(13-21)29(2,31)32)14-24(19)22-12-25(30(37)17-38-18-30)28(34-15-22)39-16-20-6-4-3-5-7-20/h3-15,37H,16-18H2,1-2H3,(H,35,36)
• InChIKey: PHHLVOVOBWQTBL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.61
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-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609423) is 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(OCc2ccccc2)c(C2(O)COC2)c1.

What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The InChIKey is PHHLVOVOBWQTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-19-8-9-23(35-27(36)21-10-11-33-26(13-21)29(2,31)32)14-24(19)22-12-25(30(37)17-38-18-30)28(34-15-22)39-16-20-6-4-3-5-7-20/h3-15,37H,16-18H2,1-2H3,(H,35,36).

What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.61, 8 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-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).