(3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile

C13H13F3N6O2S — CID 129194701

IUPAC(3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](NS(=O)(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1
InChIInChI=1S/C13H13F3N6O2S/c14-13(15,16)12-18-10-2-1-8(5-11(10)19-12)20-25(23,24)21-9-3-4-22(6-9)7-17/h1-2,5,9,20-21H,3-4,6H2,(H,18,19)/t9-/m1/s1
InChIKeyDNJAHMKVKMRRTO-SECBINFHSA-N
MW374.35 g/mol
LogP1.38
Rot. Bonds4

About (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile

(3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile (PubChem CID 129194701) has the molecular formula C13H13F3N6O2S and a molecular weight of 374.35 g/mol. Its IUPAC name is (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile
PubChem CID129194701
Molecular FormulaC13H13F3N6O2S
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name(3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](NS(=O)(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1
InChIInChI=1S/C13H13F3N6O2S/c14-13(15,16)12-18-10-2-1-8(5-11(10)19-12)20-25(23,24)21-9-3-4-22(6-9)7-17/h1-2,5,9,20-21H,3-4,6H2,(H,18,19)/t9-/m1/s1
InChIKeyDNJAHMKVKMRRTO-SECBINFHSA-N
XLogP1.38
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile (CID 129194701) is (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](NS(=O)(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1.
What is the InChIKey of (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile?
The InChIKey is DNJAHMKVKMRRTO-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F3N6O2S/c14-13(15,16)12-18-10-2-1-8(5-11(10)19-12)20-25(23,24)21-9-3-4-22(6-9)7-17/h1-2,5,9,20-21H,3-4,6H2,(H,18,19)/t9-/m1/s1.
What are the key properties of (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile?
(3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile has a molecular weight of 374.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfamoylamino]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129194701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).