1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide

C25H31F2N5O4 — CID 175466338

IUPAC1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1(c2c(F)cccc2F)COC1)n1cc(C2CC2)nn1
InChIInChI=1S/C25H31F2N5O4/c1-24(2,3)21(32-11-18(29-30-32)14-7-8-14)23(35)31-10-15(33)9-19(31)22(34)28-25(12-36-13-25)20-16(26)5-4-6-17(20)27/h4-6,11,14-15,19,21,33H,7-10,12-13H2,1-3H3,(H,28,34)/t15?,19?,21-/m1/s1
InChIKeyDQGSMRZLMCWDOY-FFYTWODTSA-N
MW503.55 g/mol
LogP2.02
Rot. Bonds6

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466338) has the molecular formula C25H31F2N5O4 and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID175466338
Molecular FormulaC25H31F2N5O4
Molecular Weight503.55 g/mol
Exact Mass503.23
IUPAC Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1(c2c(F)cccc2F)COC1)n1cc(C2CC2)nn1
InChIInChI=1S/C25H31F2N5O4/c1-24(2,3)21(32-11-18(29-30-32)14-7-8-14)23(35)31-10-15(33)9-19(31)22(34)28-25(12-36-13-25)20-16(26)5-4-6-17(20)27/h4-6,11,14-15,19,21,33H,7-10,12-13H2,1-3H3,(H,28,34)/t15?,19?,21-/m1/s1
InChIKeyDQGSMRZLMCWDOY-FFYTWODTSA-N
XLogP2.02
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151201
(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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069041
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2,2-difluorospiro[2.4]heptan-1-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175941679
(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
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
N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069051

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 175466338) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1(c2c(F)cccc2F)COC1)n1cc(C2CC2)nn1.
What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is DQGSMRZLMCWDOY-FFYTWODTSA-N. The full InChI is InChI=1S/C25H31F2N5O4/c1-24(2,3)21(32-11-18(29-30-32)14-7-8-14)23(35)31-10-15(33)9-19(31)22(34)28-25(12-36-13-25)20-16(26)5-4-6-17(20)27/h4-6,11,14-15,19,21,33H,7-10,12-13H2,1-3H3,(H,28,34)/t15?,19?,21-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).