N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C25H23F2N5O3 — CID 90462642

IUPACN-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCn1cc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C#N)cc(N2CCOCC2)c1=O
InChIInChI=1S/C25H23F2N5O3/c1-25(26,27)22-12-16(5-6-29-22)23(33)30-19-4-3-17(14-28)20(13-19)18-11-21(24(34)31(2)15-18)32-7-9-35-10-8-32/h3-6,11-13,15H,7-10H2,1-2H3,(H,30,33)
InChIKeyVBZJFSBBAVSRJZ-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.52
Rot. Bonds5

About N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 90462642) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID90462642
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC NameN-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCn1cc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C#N)cc(N2CCOCC2)c1=O
InChIInChI=1S/C25H23F2N5O3/c1-25(26,27)22-12-16(5-6-29-22)23(33)30-19-4-3-17(14-28)20(13-19)18-11-21(24(34)31(2)15-18)32-7-9-35-10-8-32/h3-6,11-13,15H,7-10H2,1-2H3,(H,30,33)
InChIKeyVBZJFSBBAVSRJZ-UHFFFAOYSA-N
XLogP3.52
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 90462642) is N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cn1cc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C#N)cc(N2CCOCC2)c1=O.
What is the InChIKey of N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is VBZJFSBBAVSRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-25(26,27)22-12-16(5-6-29-22)23(33)30-19-4-3-17(14-28)20(13-19)18-11-21(24(34)31(2)15-18)32-7-9-35-10-8-32/h3-6,11-13,15H,7-10H2,1-2H3,(H,30,33).
What are the key properties of N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90462642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).