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

C25H25F3N4O3S — CID 72547731

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C25H25F3N4O3S/c1-13-10-14(11-19(29)24(13)36(2,34)35)15-8-9-30-12-21(15)32-25(33)20-7-6-18(28)23(31-20)22-16(26)4-3-5-17(22)27/h3-9,12-14,19,24H,10-11,29H2,1-2H3,(H,32,33)/t13-,14+,19+,24-/m0/s1
InChIKeyQVRUMXAVDBYHBP-LHVNUXSJSA-N
MW518.56 g/mol
LogP4.07
Rot. Bonds5

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72547731) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72547731
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O
InChIInChI=1S/C25H25F3N4O3S/c1-13-10-14(11-19(29)24(13)36(2,34)35)15-8-9-30-12-21(15)32-25(33)20-7-6-18(28)23(31-20)22-16(26)4-3-5-17(22)27/h3-9,12-14,19,24H,10-11,29H2,1-2H3,(H,32,33)/t13-,14+,19+,24-/m0/s1
InChIKeyQVRUMXAVDBYHBP-LHVNUXSJSA-N
XLogP4.07
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

Verubecestat
CID 51352361
Lgh-447
CID 44814409
N-(4-((1R,3R,4S,5S)-3-amino-4-(2-hydroxyethylsulfonyl)-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 90055863
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 46179491
N-(4-((1R,3S)-3-aminocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 59226389
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 127041542
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 127042183
N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126733555
N-[3-[(2S,5R)-6-amino-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126733763
3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178461
3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46178531

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72547731) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is QVRUMXAVDBYHBP-LHVNUXSJSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-13-10-14(11-19(29)24(13)36(2,34)35)15-8-9-30-12-21(15)32-25(33)20-7-6-18(28)23(31-20)22-16(26)4-3-5-17(22)27/h3-9,12-14,19,24H,10-11,29H2,1-2H3,(H,32,33)/t13-,14+,19+,24-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72547731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).