1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane

C33H38F3N5O4 — CID 176972474

IUPAC1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane
SMILESCC.COCCNCc1cc(C(=O)Nc2cc(-c3ccc(F)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C31H32F3N5O4.C2H6/c1-43-9-8-35-14-18-10-25(30(42)39(15-18)22-5-6-22)28(40)37-27-12-20(11-26(36-27)19-2-3-19)23-7-4-21(32)13-24(23)29(41)38-16-31(33,34)17-38;1-2/h4,7,10-13,15,19,22,35H,2-3,5-6,8-9,14,16-17H2,1H3,(H,36,37,40);1-2H3
InChIKeyZKISSWWGWXBIQY-UHFFFAOYSA-N
MW625.69 g/mol
LogP5.37
Rot. Bonds11

About 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane

1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane (PubChem CID 176972474) has the molecular formula C33H38F3N5O4 and a molecular weight of 625.69 g/mol. Its IUPAC name is 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane.

Molecular Properties

Compound Name1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane
PubChem CID176972474
Molecular FormulaC33H38F3N5O4
Molecular Weight625.69 g/mol
Exact Mass625.29
IUPAC Name1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane
SMILESCC.COCCNCc1cc(C(=O)Nc2cc(-c3ccc(F)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C31H32F3N5O4.C2H6/c1-43-9-8-35-14-18-10-25(30(42)39(15-18)22-5-6-22)28(40)37-27-12-20(11-26(36-27)19-2-3-19)23-7-4-21(32)13-24(23)29(41)38-16-31(33,34)17-38;1-2/h4,7,10-13,15,19,22,35H,2-3,5-6,8-9,14,16-17H2,1H3,(H,36,37,40);1-2H3
InChIKeyZKISSWWGWXBIQY-UHFFFAOYSA-N
XLogP5.37
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane?
The IUPAC name of 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane (CID 176972474) is 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane.
What is the SMILES notation for 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane?
The canonical SMILES for 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane is CC.COCCNCc1cc(C(=O)Nc2cc(-c3ccc(F)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane?
The InChIKey is ZKISSWWGWXBIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4.C2H6/c1-43-9-8-35-14-18-10-25(30(42)39(15-18)22-5-6-22)28(40)37-27-12-20(11-26(36-27)19-2-3-19)23-7-4-21(32)13-24(23)29(41)38-16-31(33,34)17-38;1-2/h4,7,10-13,15,19,22,35H,2-3,5-6,8-9,14,16-17H2,1H3,(H,36,37,40);1-2H3.
What are the key properties of 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane?
1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane has a molecular weight of 625.69 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane is sourced from PubChem (CID 176972474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).