N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

C35H46F2N4O8S — CID 45483918

IUPACN-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOc1ccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)C[C@H]3C[C@@H]3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1
InChIInChI=1S/C35H46F2N4O8S/c1-22-11-25(22)18-40(2)33-12-24(13-34(39-33)41(3)50(6,44)45)35(43)38-31(21-49-29-15-26(36)14-27(37)16-29)32(42)17-30(47-5)20-48-19-23-7-9-28(46-4)10-8-23/h7-10,12-16,22,25,30-32,42H,11,17-21H2,1-6H3,(H,38,43)/t22-,25+,30+,31-,32-/m0/s1
InChIKeyRXINPIWPWMGNDV-FOMVGBRBSA-N
MW720.84 g/mol
LogP4.02
Rot. Bonds19

About N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 45483918) has the molecular formula C35H46F2N4O8S and a molecular weight of 720.84 g/mol. Its IUPAC name is N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID45483918
Molecular FormulaC35H46F2N4O8S
Molecular Weight720.84 g/mol
Exact Mass720.30
IUPAC NameN-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOc1ccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)C[C@H]3C[C@@H]3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1
InChIInChI=1S/C35H46F2N4O8S/c1-22-11-25(22)18-40(2)33-12-24(13-34(39-33)41(3)50(6,44)45)35(43)38-31(21-49-29-15-26(36)14-27(37)16-29)32(42)17-30(47-5)20-48-19-23-7-9-28(46-4)10-8-23/h7-10,12-16,22,25,30-32,42H,11,17-21H2,1-6H3,(H,38,43)/t22-,25+,30+,31-,32-/m0/s1
InChIKeyRXINPIWPWMGNDV-FOMVGBRBSA-N
XLogP4.02
TPSA139.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 45279353
N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 45279355
N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 45279441
N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 45279442
N-[(2S,3R)-3-amino-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]butan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 57723031
N-[(2S,3R)-3-amino-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]butan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 57723091
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70214483
N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70216202
N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70232803
N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70232808
N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70232818
N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70232923

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 45483918) is N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is COc1ccc(COC[C@@H](C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)C[C@H]3C[C@@H]3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1.
What is the InChIKey of N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is RXINPIWPWMGNDV-FOMVGBRBSA-N. The full InChI is InChI=1S/C35H46F2N4O8S/c1-22-11-25(22)18-40(2)33-12-24(13-34(39-33)41(3)50(6,44)45)35(43)38-31(21-49-29-15-26(36)14-27(37)16-29)32(42)17-30(47-5)20-48-19-23-7-9-28(46-4)10-8-23/h7-10,12-16,22,25,30-32,42H,11,17-21H2,1-6H3,(H,38,43)/t22-,25+,30+,31-,32-/m0/s1.
What are the key properties of N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 720.84 g/mol, XLogP of 4.02, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 45483918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).