(3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide

C15H22F3N5O3 — CID 146113822

IUPAC(3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESCNC(=O)C[C@@H]1CN(C(=O)NCCn2nc(C(F)(F)F)cc2C)C[C@H]1O
InChIInChI=1S/C15H22F3N5O3/c1-9-5-12(15(16,17)18)21-23(9)4-3-20-14(26)22-7-10(11(24)8-22)6-13(25)19-2/h5,10-11,24H,3-4,6-8H2,1-2H3,(H,19,25)(H,20,26)/t10-,11-/m1/s1
InChIKeyXAXSUDIJHYHXTC-GHMZBOCLSA-N
MW377.37 g/mol
LogP0.35
Rot. Bonds5

About (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide

(3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 146113822) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
PubChem CID146113822
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Name(3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESCNC(=O)C[C@@H]1CN(C(=O)NCCn2nc(C(F)(F)F)cc2C)C[C@H]1O
InChIInChI=1S/C15H22F3N5O3/c1-9-5-12(15(16,17)18)21-23(9)4-3-20-14(26)22-7-10(11(24)8-22)6-13(25)19-2/h5,10-11,24H,3-4,6-8H2,1-2H3,(H,19,25)(H,20,26)/t10-,11-/m1/s1
InChIKeyXAXSUDIJHYHXTC-GHMZBOCLSA-N
XLogP0.35
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 91776394
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CID 70787550
2-(2,3-dihydro-1H-inden-1-yl)-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
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CID 97125496
N-(2-hydroxyethyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
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N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
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(2S)-2-amino-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-phenylpropanamide
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N-methyl-4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-propan-2-ylpiperazine-2-carboxamide
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CID 124939671

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide (CID 146113822) is (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide is CNC(=O)C[C@@H]1CN(C(=O)NCCn2nc(C(F)(F)F)cc2C)C[C@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The InChIKey is XAXSUDIJHYHXTC-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H22F3N5O3/c1-9-5-12(15(16,17)18)21-23(9)4-3-20-14(26)22-7-10(11(24)8-22)6-13(25)19-2/h5,10-11,24H,3-4,6-8H2,1-2H3,(H,19,25)(H,20,26)/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
(3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 377.37 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-[2-(methylamino)-2-oxoethyl]-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146113822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).