(2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C17H20F2N6O2 — CID 56740920

IUPAC(2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cccc(F)c3F)nn2)CN1
InChIInChI=1S/C17H20F2N6O2/c1-20-16(26)14-6-11(7-21-14)25-9-10(22-23-25)8-24(2)17(27)12-4-3-5-13(18)15(12)19/h3-5,9,11,14,21H,6-8H2,1-2H3,(H,20,26)/t11-,14+/m1/s1
InChIKeyUREHSSAXVWGLQO-RISCZKNCSA-N
MW378.38 g/mol
LogP0.48
Rot. Bonds5

About (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56740920) has the molecular formula C17H20F2N6O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56740920
Molecular FormulaC17H20F2N6O2
Molecular Weight378.38 g/mol
Exact Mass378.16
IUPAC Name(2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cccc(F)c3F)nn2)CN1
InChIInChI=1S/C17H20F2N6O2/c1-20-16(26)14-6-11(7-21-14)25-9-10(22-23-25)8-24(2)17(27)12-4-3-5-13(18)15(12)19/h3-5,9,11,14,21H,6-8H2,1-2H3,(H,20,26)/t11-,14+/m1/s1
InChIKeyUREHSSAXVWGLQO-RISCZKNCSA-N
XLogP0.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56740920) is (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cccc(F)c3F)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is UREHSSAXVWGLQO-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20F2N6O2/c1-20-16(26)14-6-11(7-21-14)25-9-10(22-23-25)8-24(2)17(27)12-4-3-5-13(18)15(12)19/h3-5,9,11,14,21H,6-8H2,1-2H3,(H,20,26)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 0.48, 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-[[(2,3-difluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56740920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).