4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide

C19H17ClFN7O — CID 139348336

IUPAC4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C19H17ClFN7O/c1-3-22-18(29)11-5-4-10(8-13(11)21)17-25-19(28(2)27-17)24-15-7-6-14-12(16(15)20)9-23-26-14/h4-9H,3H2,1-2H3,(H,22,29)(H,23,26)(H,24,25,27)
InChIKeyLZPBNJQOAVDVSA-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.64
Rot. Bonds5

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide (PubChem CID 139348336) has the molecular formula C19H17ClFN7O and a molecular weight of 413.84 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide
PubChem CID139348336
Molecular FormulaC19H17ClFN7O
Molecular Weight413.84 g/mol
Exact Mass413.12
IUPAC Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C19H17ClFN7O/c1-3-22-18(29)11-5-4-10(8-13(11)21)17-25-19(28(2)27-17)24-15-7-6-14-12(16(15)20)9-23-26-14/h4-9H,3H2,1-2H3,(H,22,29)(H,23,26)(H,24,25,27)
InChIKeyLZPBNJQOAVDVSA-UHFFFAOYSA-N
XLogP3.64
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide?
The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide (CID 139348336) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide?
The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide is CCNC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F.
What is the InChIKey of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide?
The InChIKey is LZPBNJQOAVDVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O/c1-3-22-18(29)11-5-4-10(8-13(11)21)17-25-19(28(2)27-17)24-15-7-6-14-12(16(15)20)9-23-26-14/h4-9H,3H2,1-2H3,(H,22,29)(H,23,26)(H,24,25,27).
What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide?
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide has a molecular weight of 413.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 139348336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).