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

C31H38F3N5O4 — CID 68606129

IUPAC5-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
SMILESCCn1nc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc1C(=O)N(CCCO)C1CC1
InChIInChI=1S/C31H38F3N5O4/c1-2-39-27(30(43)38(14-7-15-40)24-12-13-24)18-26(37-39)29(42)36-25(17-21-8-4-3-5-9-21)28(41)20-35-19-22-10-6-11-23(16-22)31(32,33)34/h3-6,8-11,16,18,24-25,28,35,40-41H,2,7,12-15,17,19-20H2,1H3,(H,36,42)/t25-,28+/m0/s1
InChIKeySYGDVASCULKVBS-LBNVMWSVSA-N
MW601.67 g/mol
LogP3.40
Rot. Bonds15

About 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

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 (PubChem CID 68606129) has the molecular formula C31H38F3N5O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID68606129
Molecular FormulaC31H38F3N5O4
Molecular Weight601.67 g/mol
Exact Mass601.29
IUPAC Name5-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
SMILESCCn1nc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc1C(=O)N(CCCO)C1CC1
InChIInChI=1S/C31H38F3N5O4/c1-2-39-27(30(43)38(14-7-15-40)24-12-13-24)18-26(37-39)29(42)36-25(17-21-8-4-3-5-9-21)28(41)20-35-19-22-10-6-11-23(16-22)31(32,33)34/h3-6,8-11,16,18,24-25,28,35,40-41H,2,7,12-15,17,19-20H2,1H3,(H,36,42)/t25-,28+/m0/s1
InChIKeySYGDVASCULKVBS-LBNVMWSVSA-N
XLogP3.40
TPSA119.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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
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
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68605429
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-propan-2-ylpyrrolidine-1-carbonyl)benzamide
CID 123471860
3-(2-benzoylpyrrolidine-1-carbonyl)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 57496263
3-[(2R)-2-benzylpyrrolidine-1-carbonyl]-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 56847057
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
2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 10258787
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10008157
3-(ethylamino)-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 57484589
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69423727
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc1C(=O)N(CCCO)C1CC1.
What is the InChIKey of 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?
The InChIKey is SYGDVASCULKVBS-LBNVMWSVSA-N. The full InChI is InChI=1S/C31H38F3N5O4/c1-2-39-27(30(43)38(14-7-15-40)24-12-13-24)18-26(37-39)29(42)36-25(17-21-8-4-3-5-9-21)28(41)20-35-19-22-10-6-11-23(16-22)31(32,33)34/h3-6,8-11,16,18,24-25,28,35,40-41H,2,7,12-15,17,19-20H2,1H3,(H,36,42)/t25-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.67 g/mol, XLogP of 3.40, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68606129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).