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

C19H16ClF2N7O — CID 139366012

IUPAC4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide
SMILESCCNC(=O)c1cc(F)c(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C19H16ClF2N7O/c1-3-23-18(30)10-7-12(21)9(6-13(10)22)17-26-19(29(2)28-17)25-15-5-4-14-11(16(15)20)8-24-27-14/h4-8H,3H2,1-2H3,(H,23,30)(H,24,27)(H,25,26,28)
InChIKeyHHGJHVYDWXYQMN-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.78
Rot. Bonds5

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

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide (PubChem CID 139366012) has the molecular formula C19H16ClF2N7O and a molecular weight of 431.83 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-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide
PubChem CID139366012
Molecular FormulaC19H16ClF2N7O
Molecular Weight431.83 g/mol
Exact Mass431.11
IUPAC Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide
SMILESCCNC(=O)c1cc(F)c(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C19H16ClF2N7O/c1-3-23-18(30)10-7-12(21)9(6-13(10)22)17-26-19(29(2)28-17)25-15-5-4-14-11(16(15)20)8-24-27-14/h4-8H,3H2,1-2H3,(H,23,30)(H,24,27)(H,25,26,28)
InChIKeyHHGJHVYDWXYQMN-UHFFFAOYSA-N
XLogP3.78
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.78
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-2,5-difluorobenzamide?
The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide (CID 139366012) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide.
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-2,5-difluorobenzamide?
The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide is CCNC(=O)c1cc(F)c(-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-2,5-difluorobenzamide?
The InChIKey is HHGJHVYDWXYQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O/c1-3-23-18(30)10-7-12(21)9(6-13(10)22)17-26-19(29(2)28-17)25-15-5-4-14-11(16(15)20)8-24-27-14/h4-8H,3H2,1-2H3,(H,23,30)(H,24,27)(H,25,26,28).
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-2,5-difluorobenzamide?
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2,5-difluorobenzamide has a molecular weight of 431.83 g/mol, XLogP of 3.78, 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-2,5-difluorobenzamide is sourced from PubChem (CID 139366012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).