7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide

C32H34F2N4O3 — CID 68607833

IUPAC7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(C)=O)cc3nc(C)ccc23)c1
InChIInChI=1S/C32H34F2N4O3/c1-4-21-6-5-7-22(10-21)17-35-18-31(40)30(13-23-11-24(33)14-25(34)12-23)38-32(41)28-15-26(37-20(3)39)16-29-27(28)9-8-19(2)36-29/h5-12,14-16,30-31,35,40H,4,13,17-18H2,1-3H3,(H,37,39)(H,38,41)/t30-,31+/m0/s1
InChIKeyUHNDUHSFPCWWTH-IOWSJCHKSA-N
MW560.65 g/mol
LogP4.83
Rot. Bonds11

About 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide

7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide (PubChem CID 68607833) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide.

Molecular Properties

Compound Name7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide
PubChem CID68607833
Molecular FormulaC32H34F2N4O3
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Name7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(C)=O)cc3nc(C)ccc23)c1
InChIInChI=1S/C32H34F2N4O3/c1-4-21-6-5-7-22(10-21)17-35-18-31(40)30(13-23-11-24(33)14-25(34)12-23)38-32(41)28-15-26(37-20(3)39)16-29-27(28)9-8-19(2)36-29/h5-12,14-16,30-31,35,40H,4,13,17-18H2,1-3H3,(H,37,39)(H,38,41)/t30-,31+/m0/s1
InChIKeyUHNDUHSFPCWWTH-IOWSJCHKSA-N
XLogP4.83
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
2-acetamido-5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thiophene-3-carboxamide
CID 21085417
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,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxy-4-(propanoylamino)benzamide
CID 57487711
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 58802710
4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide
CID 58966692
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
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-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702

Frequently Asked Questions

What is the IUPAC name of 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide?
The IUPAC name of 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide (CID 68607833) is 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide.
What is the SMILES notation for 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide?
The canonical SMILES for 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(C)=O)cc3nc(C)ccc23)c1.
What is the InChIKey of 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide?
The InChIKey is UHNDUHSFPCWWTH-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c1-4-21-6-5-7-22(10-21)17-35-18-31(40)30(13-23-11-24(33)14-25(34)12-23)38-32(41)28-15-26(37-20(3)39)16-29-27(28)9-8-19(2)36-29/h5-12,14-16,30-31,35,40H,4,13,17-18H2,1-3H3,(H,37,39)(H,38,41)/t30-,31+/m0/s1.
What are the key properties of 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide?
7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 4.83, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide is sourced from PubChem (CID 68607833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).