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

C24H28F3N5O2 — CID 175766298

IUPAC4-(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
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCNCC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C24H28F3N5O2/c1-14-13-32(8-7-31(14)2)21-11-19(25)16(15-3-5-28-6-4-15)9-20(21)30-24(34)18-12-29-22(33)10-17(18)23(26)27/h3,9-12,14,23,28H,4-8,13H2,1-2H3,(H,29,33)(H,30,34)/t14-/m1/s1
InChIKeyQTHJSZWEJAOHHR-CQSZACIVSA-N
MW475.52 g/mol
LogP3.22
Rot. Bonds5

About 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

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 (PubChem CID 175766298) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID175766298
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name4-(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
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCNCC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C24H28F3N5O2/c1-14-13-32(8-7-31(14)2)21-11-19(25)16(15-3-5-28-6-4-15)9-20(21)30-24(34)18-12-29-22(33)10-17(18)23(26)27/h3,9-12,14,23,28H,4-8,13H2,1-2H3,(H,29,33)(H,30,34)/t14-/m1/s1
InChIKeyQTHJSZWEJAOHHR-CQSZACIVSA-N
XLogP3.22
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 159041744
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
(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
ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137378157
N-[5-(2,5-dihydro-1H-pyrrol-3-yl)-4-fluoro-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 145359932
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
4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 138541689
N-[5-(6-acetamido-3-pyridinyl)-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542589
N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
CID 137377216
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
N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2cc(F)c(C3=CCNCC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C.
What is the InChIKey of 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?
The InChIKey is QTHJSZWEJAOHHR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-14-13-32(8-7-31(14)2)21-11-19(25)16(15-3-5-28-6-4-15)9-20(21)30-24(34)18-12-29-22(33)10-17(18)23(26)27/h3,9-12,14,23,28H,4-8,13H2,1-2H3,(H,29,33)(H,30,34)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175766298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).