N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide

C31H33ClF3N5O4 — CID 176972368

About N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 176972368) has the molecular formula C31H33ClF3N5O4 and a molecular weight of 632.08 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 176972368
• Molecular Formula: C31H33ClF3N5O4
• Molecular Weight: 632.08 g/mol
• Exact Mass: 631.22
• IUPAC Name: N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide
• SMILES: CCOc1cc(-c2c(F)cc(Cl)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNCC(C)C)cn(C3CC3)c2=O)n1
• InChI: InChI=1S/C31H33ClF3N5O4/c1-4-44-26-9-19(27-22(10-20(32)11-24(27)33)29(42)39-15-31(34,35)16-39)8-25(37-26)38-28(41)23-7-18(13-36-12-17(2)3)14-40(30(23)43)21-5-6-21/h7-11,14,17,21,36H,4-6,12-13,15-16H2,1-3H3,(H,37,38,41)
• InChIKey: YJYLLPVGAQORRZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.08
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide (CID 176972368) is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide is CCOc1cc(-c2c(F)cc(Cl)cc2C(=O)N2CC(F)(F)C2)cc(NC(=O)c2cc(CNCC(C)C)cn(C3CC3)c2=O)n1.

What is the InChIKey of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is YJYLLPVGAQORRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N5O4/c1-4-44-26-9-19(27-22(10-20(32)11-24(27)33)29(42)39-15-31(34,35)16-39)8-25(37-26)38-28(41)23-7-18(13-36-12-17(2)3)14-40(30(23)43)21-5-6-21/h7-11,14,17,21,36H,4-6,12-13,15-16H2,1-3H3,(H,37,38,41).

What are the key properties of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide?

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 632.08 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)-6-fluorophenyl]-6-ethoxy-2-pyridinyl]-1-cyclopropyl-5-[(2-methylpropylamino)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).