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

C27H29F3N4O4S — CID 72549615

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-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]1OCCS(C)(=O)=O
InChIInChI=1S/C27H29F3N4O4S/c1-15-12-16(13-21(31)26(15)38-10-11-39(2,36)37)17-8-9-32-14-23(17)34-27(35)22-7-6-20(30)25(33-22)24-18(28)4-3-5-19(24)29/h3-9,14-16,21,26H,10-13,31H2,1-2H3,(H,34,35)/t15-,16+,21+,26-/m0/s1
InChIKeyAYUREZCMYVPMPV-PSTLZIQHSA-N
MW562.61 g/mol
LogP4.08
Rot. Bonds8

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72549615) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72549615
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-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]1OCCS(C)(=O)=O
InChIInChI=1S/C27H29F3N4O4S/c1-15-12-16(13-21(31)26(15)38-10-11-39(2,36)37)17-8-9-32-14-23(17)34-27(35)22-7-6-20(30)25(33-22)24-18(28)4-3-5-19(24)29/h3-9,14-16,21,26H,10-13,31H2,1-2H3,(H,34,35)/t15-,16+,21+,26-/m0/s1
InChIKeyAYUREZCMYVPMPV-PSTLZIQHSA-N
XLogP4.08
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937577
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178380
3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46178379
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178695
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178696
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46178860
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46179017
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179392
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179393
N-[4-[(1R,3R,4S,5S)-3-Amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinecarboxamide
CID 46179669
N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226391

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-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-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72549615) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-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-(2-methylsulfonylethoxy)cyclohexyl]-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-(2-methylsulfonylethoxy)cyclohexyl]-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]1OCCS(C)(=O)=O.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is AYUREZCMYVPMPV-PSTLZIQHSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-15-12-16(13-21(31)26(15)38-10-11-39(2,36)37)17-8-9-32-14-23(17)34-27(35)22-7-6-20(30)25(33-22)24-18(28)4-3-5-19(24)29/h3-9,14-16,21,26H,10-13,31H2,1-2H3,(H,34,35)/t15-,16+,21+,26-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72549615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).