[4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C31H32F3N9O5 — CID 137415032

About [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

[4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 137415032) has the molecular formula C31H32F3N9O5 and a molecular weight of 667.65 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

• Compound Name: [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
• PubChem CID: 137415032
• Molecular Formula: C31H32F3N9O5
• Molecular Weight: 667.65 g/mol
• Exact Mass: 667.25
• IUPAC Name: [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
• SMILES: Cn1nnc2c(C(=O)OC3CCC(Nc4cc(-n5nc(C(F)(F)F)c6c5CC(C)(C5CC5)CC6=O)ccc4C(N)=O)CC3)ncn2c1=O
• InChI: InChI=1S/C31H32F3N9O5/c1-30(15-3-4-15)12-21-23(22(44)13-30)25(31(32,33)34)39-43(21)17-7-10-19(26(35)45)20(11-17)37-16-5-8-18(9-6-16)48-28(46)24-27-38-40-41(2)29(47)42(27)14-36-24/h7,10-11,14-16,18,37H,3-6,8-9,12-13H2,1-2H3,(H2,35,45)
• InChIKey: KVJBQANBUCXVDV-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 181.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

The IUPAC name of [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 137415032) is [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

What is the SMILES notation for [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

The canonical SMILES for [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is Cn1nnc2c(C(=O)OC3CCC(Nc4cc(-n5nc(C(F)(F)F)c6c5CC(C)(C5CC5)CC6=O)ccc4C(N)=O)CC3)ncn2c1=O.

What is the InChIKey of [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

The InChIKey is KVJBQANBUCXVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O5/c1-30(15-3-4-15)12-21-23(22(44)13-30)25(31(32,33)34)39-43(21)17-7-10-19(26(35)45)20(11-17)37-16-5-8-18(9-6-16)48-28(46)24-27-38-40-41(2)29(47)42(27)14-36-24/h7,10-11,14-16,18,37H,3-6,8-9,12-13H2,1-2H3,(H2,35,45).

What are the key properties of [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?

[4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 667.65 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-carbamoyl-5-[6-cyclopropyl-6-methyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 137415032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).