[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C23H19F3N4O2 — CID 16625698

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C23H19F3N4O2/c24-14-9-11-15(12-10-14)30-18-7-3-1-5-16(18)21(28-30)22(31)32-13-20-27-17-6-2-4-8-19(17)29(20)23(25)26/h2,4,6,8-12,23H,1,3,5,7,13H2
InChIKeyFPXQOCDIBCJZBE-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.99
Rot. Bonds5

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 16625698) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID16625698
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C23H19F3N4O2/c24-14-9-11-15(12-10-14)30-18-7-3-1-5-16(18)21(28-30)22(31)32-13-20-27-17-6-2-4-8-19(17)29(20)23(25)26/h2,4,6,8-12,23H,1,3,5,7,13H2
InChIKeyFPXQOCDIBCJZBE-UHFFFAOYSA-N
XLogP4.99
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide
CID 43044595
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55495574
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603476
(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 42886721
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612253
1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 36568004
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55497545
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-methylpyrazole-4-carboxylate
CID 16625572
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16624884
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 33397224
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 16610071

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 16625698) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is O=C(OCc1nc2ccccc2n1C(F)F)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is FPXQOCDIBCJZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-14-9-11-15(12-10-14)30-18-7-3-1-5-16(18)21(28-30)22(31)32-13-20-27-17-6-2-4-8-19(17)29(20)23(25)26/h2,4,6,8-12,23H,1,3,5,7,13H2.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 440.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 16625698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).