N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide

C29H36F2N4O5S — CID 57451521

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccnc(N(CCCO)S(C)(=O)=O)c2)c1
InChIInChI=1S/C29H36F2N4O5S/c1-3-20-6-4-7-21(12-20)18-32-19-27(37)26(15-22-13-24(30)17-25(31)14-22)34-29(38)23-8-9-33-28(16-23)35(10-5-11-36)41(2,39)40/h4,6-9,12-14,16-17,26-27,32,36-37H,3,5,10-11,15,18-19H2,1-2H3,(H,34,38)/t26-,27-/m0/s1
InChIKeyXHDWYQDIQKRTBX-SVBPBHIXSA-N
MW590.69 g/mol
LogP2.56
Rot. Bonds15

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 57451521) has the molecular formula C29H36F2N4O5S and a molecular weight of 590.69 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID57451521
Molecular FormulaC29H36F2N4O5S
Molecular Weight590.69 g/mol
Exact Mass590.24
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccnc(N(CCCO)S(C)(=O)=O)c2)c1
InChIInChI=1S/C29H36F2N4O5S/c1-3-20-6-4-7-21(12-20)18-32-19-27(37)26(15-22-13-24(30)17-25(31)14-22)34-29(38)23-8-9-33-28(16-23)35(10-5-11-36)41(2,39)40/h4,6-9,12-14,16-17,26-27,32,36-37H,3,5,10-11,15,18-19H2,1-2H3,(H,34,38)/t26-,27-/m0/s1
InChIKeyXHDWYQDIQKRTBX-SVBPBHIXSA-N
XLogP2.56
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
CID 57487473
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
CID 21086409
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-1-(3-fluoro-5-prop-2-enoxyphenyl)-3-hydroxybutan-2-yl]-2-[methyl(prop-2-enyl)amino]pyridine-4-carboxamide
CID 58802632
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide
CID 21086251
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide
CID 69412536

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 57451521) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccnc(N(CCCO)S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is XHDWYQDIQKRTBX-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H36F2N4O5S/c1-3-20-6-4-7-21(12-20)18-32-19-27(37)26(15-22-13-24(30)17-25(31)14-22)34-29(38)23-8-9-33-28(16-23)35(10-5-11-36)41(2,39)40/h4,6-9,12-14,16-17,26-27,32,36-37H,3,5,10-11,15,18-19H2,1-2H3,(H,34,38)/t26-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 2.56, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[3-hydroxypropyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 57451521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).