N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide

C25H24F4N4O — CID 46178859

IUPACN-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)C[C@@H](C(F)(F)F)C3)n2)c1
InChIInChI=1S/C25H24F4N4O/c1-14-5-6-20(26)19(9-14)21-3-2-4-22(32-21)24(34)33-23-13-31-8-7-18(23)15-10-16(25(27,28)29)12-17(30)11-15/h2-9,13,15-17H,10-12,30H2,1H3,(H,33,34)/t15-,16+,17-/m1/s1
InChIKeyUMCZPDALELYYFL-IXDOHACOSA-N
MW472.49 g/mol
LogP5.62
Rot. Bonds4

About N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide

N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide (PubChem CID 46178859) has the molecular formula C25H24F4N4O and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
PubChem CID46178859
Molecular FormulaC25H24F4N4O
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC NameN-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)C[C@@H](C(F)(F)F)C3)n2)c1
InChIInChI=1S/C25H24F4N4O/c1-14-5-6-20(26)19(9-14)21-3-2-4-22(32-21)24(34)33-23-13-31-8-7-18(23)15-10-16(25(27,28)29)12-17(30)11-15/h2-9,13,15-17H,10-12,30H2,1H3,(H,33,34)/t15-,16+,17-/m1/s1
InChIKeyUMCZPDALELYYFL-IXDOHACOSA-N
XLogP5.62
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3S,5R)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 71110410
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179581
N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
CID 159970057
N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)pyridine-2-carboxamide
CID 67890626
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-6-(2-fluoro-6-methylphenyl)-5-methylpyridine-2-carboxamide
CID 123514253
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,4-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68553673
4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid
CID 70655223
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-3-(2,6-difluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 118644390
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74953869
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 70655059

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide (CID 46178859) is N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide is Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)C[C@@H](C(F)(F)F)C3)n2)c1.
What is the InChIKey of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The InChIKey is UMCZPDALELYYFL-IXDOHACOSA-N. The full InChI is InChI=1S/C25H24F4N4O/c1-14-5-6-20(26)19(9-14)21-3-2-4-22(32-21)24(34)33-23-13-31-8-7-18(23)15-10-16(25(27,28)29)12-17(30)11-15/h2-9,13,15-17H,10-12,30H2,1H3,(H,33,34)/t15-,16+,17-/m1/s1.
What are the key properties of N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).