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

C25H26F2N4O3 — CID 90408117

IUPAC2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
InChIInChI=1S/C25H26F2N4O3/c1-16-4-5-19(29-23(32)17-6-7-28-22(13-17)25(2,26)27)14-20(16)18-12-21(24(33)30(3)15-18)31-8-10-34-11-9-31/h4-7,12-15H,8-11H2,1-3H3,(H,29,32)
InChIKeyNBZGAVIGFGPZPW-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.96
Rot. Bonds5

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

2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide (PubChem CID 90408117) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide
PubChem CID90408117
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1
InChIInChI=1S/C25H26F2N4O3/c1-16-4-5-19(29-23(32)17-6-7-28-22(13-17)25(2,26)27)14-20(16)18-12-21(24(33)30(3)15-18)31-8-10-34-11-9-31/h4-7,12-15H,8-11H2,1-3H3,(H,29,32)
InChIKeyNBZGAVIGFGPZPW-UHFFFAOYSA-N
XLogP3.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide (CID 90408117) is 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide?
The InChIKey is NBZGAVIGFGPZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-16-4-5-19(29-23(32)17-6-7-28-22(13-17)25(2,26)27)14-20(16)18-12-21(24(33)30(3)15-18)31-8-10-34-11-9-31/h4-7,12-15H,8-11H2,1-3H3,(H,29,32).
What are the key properties of 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90408117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).