(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

C26H34FN5O4 — CID 146151093

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CC2)c1F
InChIInChI=1S/C26H34FN5O4/c1-25(2,3)22(32-14-18(29-30-32)15-8-9-15)24(35)31-13-16(33)12-19(31)23(34)28-26(10-11-26)17-6-5-7-20(36-4)21(17)27/h5-7,14-16,19,22,33H,8-13H2,1-4H3,(H,28,34)/t16-,19+,22-/m1/s1
InChIKeyACIZDPKVXCXBJF-GTCCEBARSA-N
MW499.59 g/mol
LogP2.66
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151093) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146151093
Molecular FormulaC26H34FN5O4
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCOc1cccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CC2)c1F
InChIInChI=1S/C26H34FN5O4/c1-25(2,3)22(32-14-18(29-30-32)15-8-9-15)24(35)31-13-16(33)12-19(31)23(34)28-26(10-11-26)17-6-5-7-20(36-4)21(17)27/h5-7,14-16,19,22,33H,8-13H2,1-4H3,(H,28,34)/t16-,19+,22-/m1/s1
InChIKeyACIZDPKVXCXBJF-GTCCEBARSA-N
XLogP2.66
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466338
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151201
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
methyl 4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]cyclohexane-1-carboxylate
CID 169068898
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974
(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151108
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
CID 146151059
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[2-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146151251
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151549
N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069041

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151093) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is COc1cccc(C2(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CC2)c1F.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ACIZDPKVXCXBJF-GTCCEBARSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-25(2,3)22(32-14-18(29-30-32)15-8-9-15)24(35)31-13-16(33)12-19(31)23(34)28-26(10-11-26)17-6-5-7-20(36-4)21(17)27/h5-7,14-16,19,22,33H,8-13H2,1-4H3,(H,28,34)/t16-,19+,22-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).