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

C17H22FN7O2 — CID 56750281

IUPAC(2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)Nc3ccc(F)cc3)nn2)CN1
InChIInChI=1S/C17H22FN7O2/c1-19-16(26)15-7-14(8-20-15)25-10-13(22-23-25)9-24(2)17(27)21-12-5-3-11(18)4-6-12/h3-6,10,14-15,20H,7-9H2,1-2H3,(H,19,26)(H,21,27)/t14-,15+/m1/s1
InChIKeyDZJMDDYNIYAHCJ-CABCVRRESA-N
MW375.41 g/mol
LogP0.73
Rot. Bonds5

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

(2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56750281) has the molecular formula C17H22FN7O2 and a molecular weight of 375.41 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56750281
Molecular FormulaC17H22FN7O2
Molecular Weight375.41 g/mol
Exact Mass375.18
IUPAC Name(2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)Nc3ccc(F)cc3)nn2)CN1
InChIInChI=1S/C17H22FN7O2/c1-19-16(26)15-7-14(8-20-15)25-10-13(22-23-25)9-24(2)17(27)21-12-5-3-11(18)4-6-12/h3-6,10,14-15,20H,7-9H2,1-2H3,(H,19,26)(H,21,27)/t14-,15+/m1/s1
InChIKeyDZJMDDYNIYAHCJ-CABCVRRESA-N
XLogP0.73
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56750281) is (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)Nc3ccc(F)cc3)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is DZJMDDYNIYAHCJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H22FN7O2/c1-19-16(26)15-7-14(8-20-15)25-10-13(22-23-25)9-24(2)17(27)21-12-5-3-11(18)4-6-12/h3-6,10,14-15,20H,7-9H2,1-2H3,(H,19,26)(H,21,27)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56750281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).