(3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide

C13H20F3N5O3S — CID 167876895

IUPAC(3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCCn1ccc(NC(=O)N2C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C2)n1
InChIInChI=1S/C13H20F3N5O3S/c1-4-21-6-5-11(18-21)17-12(22)20-7-9(13(14,15)16)10(8-20)25(23,24)19(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18,22)/t9-,10-/m0/s1
InChIKeyKVPQLKLWPZRTGA-UWVGGRQHSA-N
MW383.40 g/mol
LogP1.19
Rot. Bonds4

About (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide

(3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 167876895) has the molecular formula C13H20F3N5O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID167876895
Molecular FormulaC13H20F3N5O3S
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name(3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCCn1ccc(NC(=O)N2C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C2)n1
InChIInChI=1S/C13H20F3N5O3S/c1-4-21-6-5-11(18-21)17-12(22)20-7-9(13(14,15)16)10(8-20)25(23,24)19(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18,22)/t9-,10-/m0/s1
InChIKeyKVPQLKLWPZRTGA-UWVGGRQHSA-N
XLogP1.19
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 167876895) is (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide is CCn1ccc(NC(=O)N2C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C2)n1.
What is the InChIKey of (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is KVPQLKLWPZRTGA-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20F3N5O3S/c1-4-21-6-5-11(18-21)17-12(22)20-7-9(13(14,15)16)10(8-20)25(23,24)19(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18,22)/t9-,10-/m0/s1.
What are the key properties of (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(dimethylsulfamoyl)-N-(1-ethylpyrazol-3-yl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167876895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).