1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide

C31H22F2N4O2S — CID 123647972

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc3c(cnn3-c3ccccc3)c2)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H22F2N4O2S/c32-26-11-8-20(15-27(26)33)19-36-14-4-7-25(31(36)39)30(38)34-18-24-10-13-29(40-24)21-9-12-28-22(16-21)17-35-37(28)23-5-2-1-3-6-23/h1-17H,18-19H2,(H,34,38)
InChIKeyAHVLITOLFYMQPD-UHFFFAOYSA-N
MW552.61 g/mol
LogP6.17
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 123647972) has the molecular formula C31H22F2N4O2S and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID123647972
Molecular FormulaC31H22F2N4O2S
Molecular Weight552.61 g/mol
Exact Mass552.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc3c(cnn3-c3ccccc3)c2)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H22F2N4O2S/c32-26-11-8-20(15-27(26)33)19-36-14-4-7-25(31(36)39)30(38)34-18-24-10-13-29(40-24)21-9-12-28-22(16-21)17-35-37(28)23-5-2-1-3-6-23/h1-17H,18-19H2,(H,34,38)
InChIKeyAHVLITOLFYMQPD-UHFFFAOYSA-N
XLogP6.17
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-N-[[5-(1H-isoindol-5-yl)thiophen-2-yl]methyl]-2-oxopyridine-3-carboxamide
CID 159081235
N-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362735
[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]boronic acid
CID 59362353
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]pyridine-3-carboxamide
CID 59362777
N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene
CID 143605346
4-(7H-cyclopenta[b]pyridin-5-yl)-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylic acid
CID 147339914
N-[[4-[benzyl(methyl)amino]-3-cyanoquinolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 67478051
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 59362406
1-[(3,4-difluorophenyl)methyl]-N-[(4-ethoxyquinolin-6-yl)methyl]-2-oxopyridine-3-carboxamide
CID 67477836
N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 52932433
N-[[3-[1-(benzenesulfonyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362414
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]pyridine-3-carboxamide
CID 147069175

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide (CID 123647972) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(-c2ccc3c(cnn3-c3ccccc3)c2)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is AHVLITOLFYMQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2S/c32-26-11-8-20(15-27(26)33)19-36-14-4-7-25(31(36)39)30(38)34-18-24-10-13-29(40-24)21-9-12-28-22(16-21)17-35-37(28)23-5-2-1-3-6-23/h1-17H,18-19H2,(H,34,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1-phenylindazol-5-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 123647972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).