1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide

C36H46F3N5O4 — CID 68605995

IUPAC1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide
SMILESC=CCOc1cccc(C[C@H](NC(=O)c2cc(C(=O)N(CCC)CCC)n(CC)n2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C36H46F3N5O4/c1-5-17-43(18-6-2)34(47)31-23-30(42-44(31)8-4)33(46)41-29(21-25-11-9-14-28(20-25)48-19-7-3)32(45)24-40-35(15-16-35)26-12-10-13-27(22-26)36(37,38)39/h7,9-14,20,22-23,29,32,40,45H,3,5-6,8,15-19,21,24H2,1-2,4H3,(H,41,46)/t29-,32+/m0/s1
InChIKeyIXDRXBSMOSQAMD-BHDXBOSCSA-N
MW669.79 g/mol
LogP5.73
Rot. Bonds18

About 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide

1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide (PubChem CID 68605995) has the molecular formula C36H46F3N5O4 and a molecular weight of 669.79 g/mol. Its IUPAC name is 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide
PubChem CID68605995
Molecular FormulaC36H46F3N5O4
Molecular Weight669.79 g/mol
Exact Mass669.35
IUPAC Name1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide
SMILESC=CCOc1cccc(C[C@H](NC(=O)c2cc(C(=O)N(CCC)CCC)n(CC)n2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C36H46F3N5O4/c1-5-17-43(18-6-2)34(47)31-23-30(42-44(31)8-4)33(46)41-29(21-25-11-9-14-28(20-25)48-19-7-3)32(45)24-40-35(15-16-35)26-12-10-13-27(22-26)36(37,38)39/h7,9-14,20,22-23,29,32,40,45H,3,5-6,8,15-19,21,24H2,1-2,4H3,(H,41,46)/t29-,32+/m0/s1
InChIKeyIXDRXBSMOSQAMD-BHDXBOSCSA-N
XLogP5.73
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide with MolForge

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Related Compounds

1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide
CID 25191187
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
5-N-cyclopropyl-1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N-(3-hydroxypropyl)pyrazole-3,5-dicarboxamide
CID 68606129
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 67218797
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136889
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
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 129054328
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68611631
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
[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
CID 67218104
1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 68604218

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide?
The IUPAC name of 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide (CID 68605995) is 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide is C=CCOc1cccc(C[C@H](NC(=O)c2cc(C(=O)N(CCC)CCC)n(CC)n2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide?
The InChIKey is IXDRXBSMOSQAMD-BHDXBOSCSA-N. The full InChI is InChI=1S/C36H46F3N5O4/c1-5-17-43(18-6-2)34(47)31-23-30(42-44(31)8-4)33(46)41-29(21-25-11-9-14-28(20-25)48-19-7-3)32(45)24-40-35(15-16-35)26-12-10-13-27(22-26)36(37,38)39/h7,9-14,20,22-23,29,32,40,45H,3,5-6,8,15-19,21,24H2,1-2,4H3,(H,41,46)/t29-,32+/m0/s1.
What are the key properties of 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide?
1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide has a molecular weight of 669.79 g/mol, XLogP of 5.73, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-N-[(2S,3R)-3-hydroxy-1-(3-prop-2-enoxyphenyl)-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide is sourced from PubChem (CID 68605995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).