1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide

C23H35F2N5O4 — CID 175466764

IUPAC1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCC(OC(F)F)CC1)n1cc(C2CC2)nn1
InChIInChI=1S/C23H35F2N5O4/c1-23(2,3)19(30-12-17(27-28-30)13-4-5-13)21(33)29-11-15(31)10-18(29)20(32)26-14-6-8-16(9-7-14)34-22(24)25/h12-16,18-19,22,31H,4-11H2,1-3H3,(H,26,32)/t14?,15?,16?,18?,19-/m1/s1
InChIKeyOMQXFJPKXGROFV-AWZATWRCSA-N
MW483.56 g/mol
LogP2.37
Rot. Bonds7

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466764) has the molecular formula C23H35F2N5O4 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID175466764
Molecular FormulaC23H35F2N5O4
Molecular Weight483.56 g/mol
Exact Mass483.27
IUPAC Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCC(OC(F)F)CC1)n1cc(C2CC2)nn1
InChIInChI=1S/C23H35F2N5O4/c1-23(2,3)19(30-12-17(27-28-30)13-4-5-13)21(33)29-11-15(31)10-18(29)20(32)26-14-6-8-16(9-7-14)34-22(24)25/h12-16,18-19,22,31H,4-11H2,1-3H3,(H,26,32)/t14?,15?,16?,18?,19-/m1/s1
InChIKeyOMQXFJPKXGROFV-AWZATWRCSA-N
XLogP2.37
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069064
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
(2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151199
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(5-oxo-6-azaspiro[3.4]octan-2-yl)pyrrolidine-2-carboxamide
CID 163386647
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 175466060
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
(2R,4S)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-4-hydroxypyrrolidine-2-carboxamide
CID 163386973

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide (CID 175466764) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCC(OC(F)F)CC1)n1cc(C2CC2)nn1.
What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is OMQXFJPKXGROFV-AWZATWRCSA-N. The full InChI is InChI=1S/C23H35F2N5O4/c1-23(2,3)19(30-12-17(27-28-30)13-4-5-13)21(33)29-11-15(31)10-18(29)20(32)26-14-6-8-16(9-7-14)34-22(24)25/h12-16,18-19,22,31H,4-11H2,1-3H3,(H,26,32)/t14?,15?,16?,18?,19-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide?
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 483.56 g/mol, XLogP of 2.37, 7 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-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).