(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C29H34FN5O3 — CID 163300703

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2F)cc1)n1cc(C2CC2)nn1
InChIInChI=1S/C29H34FN5O3/c1-29(2,3)26(35-17-24(32-33-35)20-12-13-20)28(38)34-16-21(36)14-25(34)27(37)31-15-18-8-10-19(11-9-18)22-6-4-5-7-23(22)30/h4-11,17,20-21,25-26,36H,12-16H2,1-3H3,(H,31,37)/t21-,25+,26-/m1/s1
InChIKeyOJJGAZIJCYHMEE-QGUKFAFCSA-N
MW519.62 g/mol
LogP3.83
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163300703) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163300703
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2F)cc1)n1cc(C2CC2)nn1
InChIInChI=1S/C29H34FN5O3/c1-29(2,3)26(35-17-24(32-33-35)20-12-13-20)28(38)34-16-21(36)14-25(34)27(37)31-15-18-8-10-19(11-9-18)22-6-4-5-7-23(22)30/h4-11,17,20-21,25-26,36H,12-16H2,1-3H3,(H,31,37)/t21-,25+,26-/m1/s1
InChIKeyOJJGAZIJCYHMEE-QGUKFAFCSA-N
XLogP3.83
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

WO2022103411, Example S10
CID 163300687
WO2022103411, Example S11
CID 163300723
WO2022103411, Example S9
CID 164607739
WO2022103411, Example S31
CID 164607744
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[4-(4-phenylphenyl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 44449415
WO2022103411, Example S17
CID 163300628
WO2022103411, Example S16
CID 163300658
WO2022103411, Example S41
CID 163300589
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138556
(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138874
(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138977
(2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139230

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163300703) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2F)cc1)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is OJJGAZIJCYHMEE-QGUKFAFCSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-29(2,3)26(35-17-24(32-33-35)20-12-13-20)28(38)34-16-21(36)14-25(34)27(37)31-15-18-8-10-19(11-9-18)22-6-4-5-7-23(22)30/h4-11,17,20-21,25-26,36H,12-16H2,1-3H3,(H,31,37)/t21-,25+,26-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(2-fluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163300703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).