1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide

C32H35F4N5O6 — CID 176972333

IUPAC1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide
SMILESCOCCNCc1cc(C(=O)Nc2cc(-c3ccc(OC(F)F)cc3C(=O)N3CC(F)(F)C3)cc(OC(C)C)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C32H35F4N5O6/c1-18(2)46-27-12-20(23-7-6-22(47-31(33)34)13-24(23)29(43)40-16-32(35,36)17-40)11-26(38-27)39-28(42)25-10-19(14-37-8-9-45-3)15-41(30(25)44)21-4-5-21/h6-7,10-13,15,18,21,31,37H,4-5,8-9,14,16-17H2,1-3H3,(H,38,39,42)
InChIKeyXQNFXDDULNILQR-UHFFFAOYSA-N
MW661.65 g/mol
LogP4.71
Rot. Bonds14

About 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide

1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 176972333) has the molecular formula C32H35F4N5O6 and a molecular weight of 661.65 g/mol. Its IUPAC name is 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide
PubChem CID176972333
Molecular FormulaC32H35F4N5O6
Molecular Weight661.65 g/mol
Exact Mass661.25
IUPAC Name1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide
SMILESCOCCNCc1cc(C(=O)Nc2cc(-c3ccc(OC(F)F)cc3C(=O)N3CC(F)(F)C3)cc(OC(C)C)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C32H35F4N5O6/c1-18(2)46-27-12-20(23-7-6-22(47-31(33)34)13-24(23)29(43)40-16-32(35,36)17-40)11-26(38-27)39-28(42)25-10-19(14-37-8-9-45-3)15-41(30(25)44)21-4-5-21/h6-7,10-13,15,18,21,31,37H,4-5,8-9,14,16-17H2,1-3H3,(H,38,39,42)
InChIKeyXQNFXDDULNILQR-UHFFFAOYSA-N
XLogP4.71
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide (CID 176972333) is 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide is COCCNCc1cc(C(=O)Nc2cc(-c3ccc(OC(F)F)cc3C(=O)N3CC(F)(F)C3)cc(OC(C)C)n2)c(=O)n(C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is XQNFXDDULNILQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N5O6/c1-18(2)46-27-12-20(23-7-6-22(47-31(33)34)13-24(23)29(43)40-16-32(35,36)17-40)11-26(38-27)39-28(42)25-10-19(14-37-8-9-45-3)15-41(30(25)44)21-4-5-21/h6-7,10-13,15,18,21,31,37H,4-5,8-9,14,16-17H2,1-3H3,(H,38,39,42).
What are the key properties of 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide?
1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 661.65 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-(difluoromethoxy)phenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).