4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide

C29H28F4N8O2 — CID 155647401

IUPAC4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
SMILES[C-]#[N+]c1nccc(N2CC=C(c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)F)c3F)CC2)n1
InChIInChI=1S/C29H28F4N8O2/c1-16-15-41(11-10-39(16)3)21-13-20(30)24(17-5-8-40(9-6-17)22-4-7-35-29(34-2)37-22)25(31)26(21)38-28(43)19-14-36-23(42)12-18(19)27(32)33/h4-5,7,12-14,16,27H,6,8-11,15H2,1,3H3,(H,36,42)(H,38,43)/t16-/m0/s1
InChIKeyUDSGLKCIZXAROI-INIZCTEOSA-N
MW596.59 g/mol
LogP4.62
Rot. Bonds6

About 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide

4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 155647401) has the molecular formula C29H28F4N8O2 and a molecular weight of 596.59 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID155647401
Molecular FormulaC29H28F4N8O2
Molecular Weight596.59 g/mol
Exact Mass596.23
IUPAC Name4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
SMILES[C-]#[N+]c1nccc(N2CC=C(c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)F)c3F)CC2)n1
InChIInChI=1S/C29H28F4N8O2/c1-16-15-41(11-10-39(16)3)21-13-20(30)24(17-5-8-40(9-6-17)22-4-7-35-29(34-2)37-22)25(31)26(21)38-28(43)19-14-36-23(42)12-18(19)27(32)33/h4-5,7,12-14,16,27H,6,8-11,15H2,1,3H3,(H,36,42)(H,38,43)/t16-/m0/s1
InChIKeyUDSGLKCIZXAROI-INIZCTEOSA-N
XLogP4.62
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 159041744
propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate
CID 138458076
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458734
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155355044
4-(difluoromethyl)-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175766298
N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 137376957
N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 145359871
N-[3-[1-(5-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458645
(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137377162
N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458692
N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458185
propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138458058

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide (CID 155647401) is 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide is [C-]#[N+]c1nccc(N2CC=C(c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(NC(=O)c4c[nH]c(=O)cc4C(F)F)c3F)CC2)n1.
What is the InChIKey of 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is UDSGLKCIZXAROI-INIZCTEOSA-N. The full InChI is InChI=1S/C29H28F4N8O2/c1-16-15-41(11-10-39(16)3)21-13-20(30)24(17-5-8-40(9-6-17)22-4-7-35-29(34-2)37-22)25(31)26(21)38-28(43)19-14-36-23(42)12-18(19)27(32)33/h4-5,7,12-14,16,27H,6,8-11,15H2,1,3H3,(H,36,42)(H,38,43)/t16-/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide?
4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 596.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[1-(2-isocyanopyrimidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155647401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).