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

C20H17ClF3N7O — CID 139366013

IUPAC4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H17ClF3N7O/c1-10-7-11(3-4-12(10)18(32)25-9-20(22,23)24)17-28-19(31(2)30-17)27-15-6-5-14-13(16(15)21)8-26-29-14/h3-8H,9H2,1-2H3,(H,25,32)(H,26,29)(H,27,28,30)
InChIKeyKBFBUEGRPFTRRU-UHFFFAOYSA-N
MW463.85 g/mol
LogP4.36
Rot. Bonds5

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

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 139366013) has the molecular formula C20H17ClF3N7O and a molecular weight of 463.85 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID139366013
Molecular FormulaC20H17ClF3N7O
Molecular Weight463.85 g/mol
Exact Mass463.11
IUPAC Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H17ClF3N7O/c1-10-7-11(3-4-12(10)18(32)25-9-20(22,23)24)17-28-19(31(2)30-17)27-15-6-5-14-13(16(15)21)8-26-29-14/h3-8H,9H2,1-2H3,(H,25,32)(H,26,29)(H,27,28,30)
InChIKeyKBFBUEGRPFTRRU-UHFFFAOYSA-N
XLogP4.36
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.36
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]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 139366013) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is KBFBUEGRPFTRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7O/c1-10-7-11(3-4-12(10)18(32)25-9-20(22,23)24)17-28-19(31(2)30-17)27-15-6-5-14-13(16(15)21)8-26-29-14/h3-8H,9H2,1-2H3,(H,25,32)(H,26,29)(H,27,28,30).
What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 463.85 g/mol, XLogP of 4.36, 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]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 139366013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).