N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide

C25H28F6N4O2 — CID 169126728

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2(C(F)(F)F)CC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H28F6N4O2/c1-14(16-4-3-5-17(21(16)26)22(27)28)32-23(37)18-13-35(24(8-9-24)25(29,30)31)20(36)12-19(18)33-15-6-10-34(2)11-7-15/h3-5,12-15,22,33H,6-11H2,1-2H3,(H,32,37)/t14-/m1/s1
InChIKeySMWMSKJCKFFAQK-CQSZACIVSA-N
MW530.51 g/mol
LogP4.97
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide (PubChem CID 169126728) has the molecular formula C25H28F6N4O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide
PubChem CID169126728
Molecular FormulaC25H28F6N4O2
Molecular Weight530.51 g/mol
Exact Mass530.21
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cn(C2(C(F)(F)F)CC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H28F6N4O2/c1-14(16-4-3-5-17(21(16)26)22(27)28)32-23(37)18-13-35(24(8-9-24)25(29,30)31)20(36)12-19(18)33-15-6-10-34(2)11-7-15/h3-5,12-15,22,33H,6-11H2,1-2H3,(H,32,37)/t14-/m1/s1
InChIKeySMWMSKJCKFFAQK-CQSZACIVSA-N
XLogP4.97
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-N5-cyclopropyl-N3-methyl-2-oxo-1,2-dihydropyridine-3,5-dicarboxamide
CID 126648559
5-N-cyclopropyl-3-N-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3,5-dicarboxamide
CID 126676281
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-2-oxo-1-(1-phenylethyl)-1,2-dihydropyridine-4-carboxamide
CID 71571201
5-N-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126648589
5-N-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126648792
5-N-cyclopropyl-1-[(3-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126648895
5-N-cyclopropyl-3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 126676006
5-N-cyclopropyl-3-N-methyl-1-[[3-(2-morpholin-4-ylethyl)phenyl]methyl]-2-oxopyridine-3,5-dicarboxamide
CID 139538108
US20230348424, Example 78
CID 169126969
N-methyl-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide
CID 1478472
N-[2-(dimethylamino)ethyl]-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide
CID 1478479
1-(3,5-Bis(trifluoromethyl)benzyl)-N-(2-(dimethylamino)ethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 3780154

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide (CID 169126728) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2(C(F)(F)F)CC2)c(=O)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
The InChIKey is SMWMSKJCKFFAQK-CQSZACIVSA-N. The full InChI is InChI=1S/C25H28F6N4O2/c1-14(16-4-3-5-17(21(16)26)22(27)28)32-23(37)18-13-35(24(8-9-24)25(29,30)31)20(36)12-19(18)33-15-6-10-34(2)11-7-15/h3-5,12-15,22,33H,6-11H2,1-2H3,(H,32,37)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 169126728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).