(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C17H20ClFN6O2 — CID 56749859

IUPAC(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cc(F)ccc3Cl)nn2)CN1
InChIInChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15+/m1/s1
InChIKeyVDROKNONQLFWTQ-DOMZBBRYSA-N
MW394.84 g/mol
LogP0.99
Rot. Bonds5

About (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56749859) has the molecular formula C17H20ClFN6O2 and a molecular weight of 394.84 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56749859
Molecular FormulaC17H20ClFN6O2
Molecular Weight394.84 g/mol
Exact Mass394.13
IUPAC Name(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cc(F)ccc3Cl)nn2)CN1
InChIInChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15+/m1/s1
InChIKeyVDROKNONQLFWTQ-DOMZBBRYSA-N
XLogP0.99
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56749859) is (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cc(F)ccc3Cl)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is VDROKNONQLFWTQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 394.84 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56749859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).