(3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide

C15H17F3N4OS — CID 138057325

IUPAC(3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@@H]2CNC[C@H]2C(=O)NCc2csc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H17F3N4OS/c1-22-7-10(4-21-22)11-5-19-6-12(11)14(23)20-3-9-2-13(24-8-9)15(16,17)18/h2,4,7-8,11-12,19H,3,5-6H2,1H3,(H,20,23)/t11-,12+/m0/s1
InChIKeyGHDHLKJEWJMQBJ-NWDGAFQWSA-N
MW358.39 g/mol
LogP2.12
Rot. Bonds4

About (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide

(3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 138057325) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID138057325
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name(3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@@H]2CNC[C@H]2C(=O)NCc2csc(C(F)(F)F)c2)cn1
InChIInChI=1S/C15H17F3N4OS/c1-22-7-10(4-21-22)11-5-19-6-12(11)14(23)20-3-9-2-13(24-8-9)15(16,17)18/h2,4,7-8,11-12,19H,3,5-6H2,1H3,(H,20,23)/t11-,12+/m0/s1
InChIKeyGHDHLKJEWJMQBJ-NWDGAFQWSA-N
XLogP2.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide (CID 138057325) is (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide is Cn1cc([C@@H]2CNC[C@H]2C(=O)NCc2csc(C(F)(F)F)c2)cn1.
What is the InChIKey of (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is GHDHLKJEWJMQBJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-22-7-10(4-21-22)11-5-19-6-12(11)14(23)20-3-9-2-13(24-8-9)15(16,17)18/h2,4,7-8,11-12,19H,3,5-6H2,1H3,(H,20,23)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide?
(3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)thiophen-3-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 138057325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).