N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C25H25F3N4O — CID 143951540

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C25H25F3N4O/c1-13-10-15(11-20(29)14(13)2)16-8-9-30-12-22(16)32-25(33)21-7-6-19(28)24(31-21)23-17(26)4-3-5-18(23)27/h3-9,12-15,20H,10-11,29H2,1-2H3,(H,32,33)/t13-,14-,15+,20+/m0/s1
InChIKeyDWGQFBBZBUGTAS-UJKGCTCZSA-N
MW454.50 g/mol
LogP5.29
Rot. Bonds4

About N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 143951540) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID143951540
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C25H25F3N4O/c1-13-10-15(11-20(29)14(13)2)16-8-9-30-12-22(16)32-25(33)21-7-6-19(28)24(31-21)23-17(26)4-3-5-18(23)27/h3-9,12-15,20H,10-11,29H2,1-2H3,(H,32,33)/t13-,14-,15+,20+/m0/s1
InChIKeyDWGQFBBZBUGTAS-UJKGCTCZSA-N
XLogP5.29
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 70907941
[(1R,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl] methanesulfonate
CID 72551165
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179581
3-[(1S,2S,4S,6R)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanoic acid
CID 72550943
N-[4-[(1R,3R,4S,5S)-3-amino-4-azido-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937561
N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 123330359
N-[4-[(1S,3S,4R,5R)-3-amino-4-(2-cyanoethoxy)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72549146
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 143951540) is N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is DWGQFBBZBUGTAS-UJKGCTCZSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-13-10-15(11-20(29)14(13)2)16-8-9-30-12-22(16)32-25(33)21-7-6-19(28)24(31-21)23-17(26)4-3-5-18(23)27/h3-9,12-15,20H,10-11,29H2,1-2H3,(H,32,33)/t13-,14-,15+,20+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 5.29, 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,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 143951540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).