N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide

C28H21F4N5O5 — CID 176972612

IUPACN-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(NC(=O)c3cc(C=O)cn(C4CC4)c3=O)nc(OCC(F)F)c2)c(C(=O)N2CC(F)(F)C2)c1
InChIInChI=1S/C28H21F4N5O5/c29-22(30)12-42-24-8-17(19-4-1-15(9-33)5-20(19)26(40)36-13-28(31,32)14-36)7-23(34-24)35-25(39)21-6-16(11-38)10-37(27(21)41)18-2-3-18/h1,4-8,10-11,18,22H,2-3,12-14H2,(H,34,35,39)
InChIKeyYFORSXBUOCKZMP-UHFFFAOYSA-N
MW583.50 g/mol
LogP3.92
Rot. Bonds9

About N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide

N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide (PubChem CID 176972612) has the molecular formula C28H21F4N5O5 and a molecular weight of 583.50 g/mol. Its IUPAC name is N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide
PubChem CID176972612
Molecular FormulaC28H21F4N5O5
Molecular Weight583.50 g/mol
Exact Mass583.15
IUPAC NameN-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(NC(=O)c3cc(C=O)cn(C4CC4)c3=O)nc(OCC(F)F)c2)c(C(=O)N2CC(F)(F)C2)c1
InChIInChI=1S/C28H21F4N5O5/c29-22(30)12-42-24-8-17(19-4-1-15(9-33)5-20(19)26(40)36-13-28(31,32)14-36)7-23(34-24)35-25(39)21-6-16(11-38)10-37(27(21)41)18-2-3-18/h1,4-8,10-11,18,22H,2-3,12-14H2,(H,34,35,39)
InChIKeyYFORSXBUOCKZMP-UHFFFAOYSA-N
XLogP3.92
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide (CID 176972612) is N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide is N#Cc1ccc(-c2cc(NC(=O)c3cc(C=O)cn(C4CC4)c3=O)nc(OCC(F)F)c2)c(C(=O)N2CC(F)(F)C2)c1.
What is the InChIKey of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide?
The InChIKey is YFORSXBUOCKZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O5/c29-22(30)12-42-24-8-17(19-4-1-15(9-33)5-20(19)26(40)36-13-28(31,32)14-36)7-23(34-24)35-25(39)21-6-16(11-38)10-37(27(21)41)18-2-3-18/h1,4-8,10-11,18,22H,2-3,12-14H2,(H,34,35,39).
What are the key properties of N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide?
N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide has a molecular weight of 583.50 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-(2,2-difluoroethoxy)-2-pyridinyl]-1-cyclopropyl-5-formyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).