N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide

C28H30F2N6O2 — CID 57462755

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2nnn(-c3ccncc3)c2C)c1
InChIInChI=1S/C28H30F2N6O2/c1-3-19-5-4-6-20(11-19)16-32-17-26(37)25(14-21-12-22(29)15-23(30)13-21)33-28(38)27-18(2)36(35-34-27)24-7-9-31-10-8-24/h4-13,15,25-26,32,37H,3,14,16-17H2,1-2H3,(H,33,38)/t25-,26-/m0/s1
InChIKeyMJPMUUFFQJSAMH-UIOOFZCWSA-N
MW520.58 g/mol
LogP3.30
Rot. Bonds11

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide (PubChem CID 57462755) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide
PubChem CID57462755
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2nnn(-c3ccncc3)c2C)c1
InChIInChI=1S/C28H30F2N6O2/c1-3-19-5-4-6-20(11-19)16-32-17-26(37)25(14-21-12-22(29)15-23(30)13-21)33-28(38)27-18(2)36(35-34-27)24-7-9-31-10-8-24/h4-13,15,25-26,32,37H,3,14,16-17H2,1-2H3,(H,33,38)/t25-,26-/m0/s1
InChIKeyMJPMUUFFQJSAMH-UIOOFZCWSA-N
XLogP3.30
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 57451640
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702
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-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
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-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,6-naphthyridine-2-carboxamide
CID 21086406
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxido-3-propylpyrazin-4-ium-2-carboxamide
CID 58802892
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide (CID 57462755) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2nnn(-c3ccncc3)c2C)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide?
The InChIKey is MJPMUUFFQJSAMH-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-3-19-5-4-6-20(11-19)16-32-17-26(37)25(14-21-12-22(29)15-23(30)13-21)33-28(38)27-18(2)36(35-34-27)24-7-9-31-10-8-24/h4-13,15,25-26,32,37H,3,14,16-17H2,1-2H3,(H,33,38)/t25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 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]-5-methyl-1-pyridin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 57462755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).