methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate

C22H21F3N4O2 — CID 118251603

IUPACmethyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2Cc1cc(C(F)(F)F)cc2cnn(CC(C)C)c12
InChIInChI=1S/C22H21F3N4O2/c1-13(2)10-29-20-15(9-27-29)6-17(22(23,24)25)7-16(20)11-28-12-26-18-8-14(21(30)31-3)4-5-19(18)28/h4-9,12-13H,10-11H2,1-3H3
InChIKeyLPNNEZLGBGRSQN-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.90
Rot. Bonds5

About methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate

methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 118251603) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate
PubChem CID118251603
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Namemethyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2Cc1cc(C(F)(F)F)cc2cnn(CC(C)C)c12
InChIInChI=1S/C22H21F3N4O2/c1-13(2)10-29-20-15(9-27-29)6-17(22(23,24)25)7-16(20)11-28-12-26-18-8-14(21(30)31-3)4-5-19(18)28/h4-9,12-13H,10-11H2,1-3H3
InChIKeyLPNNEZLGBGRSQN-UHFFFAOYSA-N
XLogP4.90
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate (CID 118251603) is methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)ncn2Cc1cc(C(F)(F)F)cc2cnn(CC(C)C)c12.
What is the InChIKey of methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is LPNNEZLGBGRSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13(2)10-29-20-15(9-27-29)6-17(22(23,24)25)7-16(20)11-28-12-26-18-8-14(21(30)31-3)4-5-19(18)28/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate?
methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 430.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 118251603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).