N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide

C17H19FN6O — CID 154785314

IUPACN-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide
SMILESCN(Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1)C(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C17H19FN6O/c1-24(17(25)12-4-2-3-10-5-6-19-15(10)12)9-14-21-16(23-22-14)13-7-11(18)8-20-13/h2-6,11,13,19-20H,7-9H2,1H3,(H,21,22,23)/t11-,13+/m0/s1
InChIKeyNJYKJEXUGXXQIX-WCQYABFASA-N
MW342.38 g/mol
LogP1.93
Rot. Bonds4

About N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide

N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide (PubChem CID 154785314) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide
PubChem CID154785314
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC NameN-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide
SMILESCN(Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1)C(=O)c1cccc2cc[nH]c12
InChIInChI=1S/C17H19FN6O/c1-24(17(25)12-4-2-3-10-5-6-19-15(10)12)9-14-21-16(23-22-14)13-7-11(18)8-20-13/h2-6,11,13,19-20H,7-9H2,1H3,(H,21,22,23)/t11-,13+/m0/s1
InChIKeyNJYKJEXUGXXQIX-WCQYABFASA-N
XLogP1.93
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide?
The IUPAC name of N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide (CID 154785314) is N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide?
The canonical SMILES for N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide is CN(Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1)C(=O)c1cccc2cc[nH]c12.
What is the InChIKey of N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide?
The InChIKey is NJYKJEXUGXXQIX-WCQYABFASA-N. The full InChI is InChI=1S/C17H19FN6O/c1-24(17(25)12-4-2-3-10-5-6-19-15(10)12)9-14-21-16(23-22-14)13-7-11(18)8-20-13/h2-6,11,13,19-20H,7-9H2,1H3,(H,21,22,23)/t11-,13+/m0/s1.
What are the key properties of N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide?
N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 154785314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).