N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

C35H41F5N4O3 — CID 67218304

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCCCC(CCC)N1CCn2c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNC3(c4cccc(C(F)(F)F)c4)CC3)ccc2C1=O
InChIInChI=1S/C35H41F5N4O3/c1-3-6-27(7-4-2)43-14-15-44-29(10-11-30(44)33(43)47)32(46)42-28(18-22-16-25(36)20-26(37)17-22)31(45)21-41-34(12-13-34)23-8-5-9-24(19-23)35(38,39)40/h5,8-11,16-17,19-20,27-28,31,41,45H,3-4,6-7,12-15,18,21H2,1-2H3,(H,42,46)/t28-,31+/m0/s1
InChIKeyUTVOVYBYZADRLJ-QCENPCRXSA-N
MW660.73 g/mol
LogP6.19
Rot. Bonds14

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 67218304) has the molecular formula C35H41F5N4O3 and a molecular weight of 660.73 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID67218304
Molecular FormulaC35H41F5N4O3
Molecular Weight660.73 g/mol
Exact Mass660.31
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCCCC(CCC)N1CCn2c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNC3(c4cccc(C(F)(F)F)c4)CC3)ccc2C1=O
InChIInChI=1S/C35H41F5N4O3/c1-3-6-27(7-4-2)43-14-15-44-29(10-11-30(44)33(43)47)32(46)42-28(18-22-16-25(36)20-26(37)17-22)31(45)21-41-34(12-13-34)23-8-5-9-24(19-23)35(38,39)40/h5,8-11,16-17,19-20,27-28,31,41,45H,3-4,6-7,12-15,18,21H2,1-2H3,(H,42,46)/t28-,31+/m0/s1
InChIKeyUTVOVYBYZADRLJ-QCENPCRXSA-N
XLogP6.19
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide with MolForge

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride
CID 87463359
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-(methanesulfonamido)-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
CID 74428757
7-(2-cyanophenyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
CID 25206778
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68605664
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride
CID 25206442
[(2S,3S)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 68610426
N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591460
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 67218304) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is CCCC(CCC)N1CCn2c(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNC3(c4cccc(C(F)(F)F)c4)CC3)ccc2C1=O.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is UTVOVYBYZADRLJ-QCENPCRXSA-N. The full InChI is InChI=1S/C35H41F5N4O3/c1-3-6-27(7-4-2)43-14-15-44-29(10-11-30(44)33(43)47)32(46)42-28(18-22-16-25(36)20-26(37)17-22)31(45)21-41-34(12-13-34)23-8-5-9-24(19-23)35(38,39)40/h5,8-11,16-17,19-20,27-28,31,41,45H,3-4,6-7,12-15,18,21H2,1-2H3,(H,42,46)/t28-,31+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 660.73 g/mol, XLogP of 6.19, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 67218304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).