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

C17H21FN6O2 — CID 56747843

IUPAC(2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Cc3ccc(F)cc3)nn2)CN1
InChIInChI=1S/C17H21FN6O2/c1-19-17(26)15-7-14(9-20-15)24-10-13(22-23-24)8-21-16(25)6-11-2-4-12(18)5-3-11/h2-5,10,14-15,20H,6-9H2,1H3,(H,19,26)(H,21,25)/t14-,15+/m1/s1
InChIKeySAWUONGCQWORDN-CABCVRRESA-N
MW360.39 g/mol
LogP-0.07
Rot. Bonds6

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

(2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56747843) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56747843
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name(2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Cc3ccc(F)cc3)nn2)CN1
InChIInChI=1S/C17H21FN6O2/c1-19-17(26)15-7-14(9-20-15)24-10-13(22-23-24)8-21-16(25)6-11-2-4-12(18)5-3-11/h2-5,10,14-15,20H,6-9H2,1H3,(H,19,26)(H,21,25)/t14-,15+/m1/s1
InChIKeySAWUONGCQWORDN-CABCVRRESA-N
XLogP-0.07
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 5-0.07
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-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56747843) is (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Cc3ccc(F)cc3)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is SAWUONGCQWORDN-CABCVRRESA-N. The full InChI is InChI=1S/C17H21FN6O2/c1-19-17(26)15-7-14(9-20-15)24-10-13(22-23-24)8-21-16(25)6-11-2-4-12(18)5-3-11/h2-5,10,14-15,20H,6-9H2,1H3,(H,19,26)(H,21,25)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 360.39 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56747843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).