N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

C20H22BrF3N4O2 — CID 137377216

IUPACN-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C20H22BrF3N4O2/c1-11-9-28(5-4-26(11)2)17-8-15(22)14(21)7-16(17)25-20(30)13-10-27(3)18(29)6-12(13)19(23)24/h6-8,10-11,19H,4-5,9H2,1-3H3,(H,25,30)/t11-/m0/s1
InChIKeyCCQJFPDNUYKIJW-NSHDSACASA-N
MW487.32 g/mol
LogP3.62
Rot. Bonds4

About N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 137377216) has the molecular formula C20H22BrF3N4O2 and a molecular weight of 487.32 g/mol. Its IUPAC name is N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID137377216
Molecular FormulaC20H22BrF3N4O2
Molecular Weight487.32 g/mol
Exact Mass486.09
IUPAC NameN-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C20H22BrF3N4O2/c1-11-9-28(5-4-26(11)2)17-8-15(22)14(21)7-16(17)25-20(30)13-10-27(3)18(29)6-12(13)19(23)24/h6-8,10-11,19H,4-5,9H2,1-3H3,(H,25,30)/t11-/m0/s1
InChIKeyCCQJFPDNUYKIJW-NSHDSACASA-N
XLogP3.62
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethyl)-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-fluoro-4-(methylcarbamoyl)phenyl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138542343
4-(difluoromethyl)-N-[4-fluoro-5-(3-methylbenzimidazol-5-yl)-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 145360037
4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 147853061
4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 145359896
4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138551646
4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138541744
4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138541865
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-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138551505
N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 137376999
2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
CID 137376878

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (CID 137377216) is N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(Br)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C.
What is the InChIKey of N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is CCQJFPDNUYKIJW-NSHDSACASA-N. The full InChI is InChI=1S/C20H22BrF3N4O2/c1-11-9-28(5-4-26(11)2)17-8-15(22)14(21)7-16(17)25-20(30)13-10-27(3)18(29)6-12(13)19(23)24/h6-8,10-11,19H,4-5,9H2,1-3H3,(H,25,30)/t11-/m0/s1.
What are the key properties of N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 487.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 137377216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).