N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide

C24H23ClF2N4O4 — CID 163210769

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide (PubChem CID 163210769) has the molecular formula C24H23ClF2N4O4 and a molecular weight of 504.92 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide
• PubChem CID: 163210769
• Molecular Formula: C24H23ClF2N4O4
• Molecular Weight: 504.92 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide
• SMILES: COc1ccc(Nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1
• InChI: InChI=1S/C24H23ClF2N4O4/c1-34-19-6-2-16(3-7-19)29-21-12-15(13-28-22(21)31-11-10-18(32)14-31)23(33)30-17-4-8-20(9-5-17)35-24(25,26)27/h2-9,12-13,18,29,32H,10-11,14H2,1H3,(H,30,33)/t18-/m1/s1
• InChIKey: RVDQLPMZMOUPKF-GOSISDBHSA-N
• XLogP: 4.82
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.92
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide (CID 163210769) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide is COc1ccc(Nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](O)C2)cc1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide?

The InChIKey is RVDQLPMZMOUPKF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23ClF2N4O4/c1-34-19-6-2-16(3-7-19)29-21-12-15(13-28-22(21)31-11-10-18(32)14-31)23(33)30-17-4-8-20(9-5-17)35-24(25,26)27/h2-9,12-13,18,29,32H,10-11,14H2,1H3,(H,30,33)/t18-/m1/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide has a molecular weight of 504.92 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 163210769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).