N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C15H20F3N5O2 — CID 133119390

IUPACN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CN(CC(N)=O)C[C@H]1C1CC1
InChIInChI=1S/C15H20F3N5O2/c1-22-11(4-12(21-22)15(16,17)18)14(25)20-10-6-23(7-13(19)24)5-9(10)8-2-3-8/h4,8-10H,2-3,5-7H2,1H3,(H2,19,24)(H,20,25)/t9-,10+/m0/s1
InChIKeyLWQGXHRLPXYTGN-VHSXEESVSA-N
MW359.35 g/mol
LogP0.36
Rot. Bonds5

About N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 133119390) has the molecular formula C15H20F3N5O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID133119390
Molecular FormulaC15H20F3N5O2
Molecular Weight359.35 g/mol
Exact Mass359.16
IUPAC NameN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CN(CC(N)=O)C[C@H]1C1CC1
InChIInChI=1S/C15H20F3N5O2/c1-22-11(4-12(21-22)15(16,17)18)14(25)20-10-6-23(7-13(19)24)5-9(10)8-2-3-8/h4,8-10H,2-3,5-7H2,1H3,(H2,19,24)(H,20,25)/t9-,10+/m0/s1
InChIKeyLWQGXHRLPXYTGN-VHSXEESVSA-N
XLogP0.36
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 133119390) is N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CN(CC(N)=O)C[C@H]1C1CC1.
What is the InChIKey of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LWQGXHRLPXYTGN-VHSXEESVSA-N. The full InChI is InChI=1S/C15H20F3N5O2/c1-22-11(4-12(21-22)15(16,17)18)14(25)20-10-6-23(7-13(19)24)5-9(10)8-2-3-8/h4,8-10H,2-3,5-7H2,1H3,(H2,19,24)(H,20,25)/t9-,10+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 359.35 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 133119390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).