4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C32H28ClF4N3O5 — CID 122458080

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CCC4(COC4)C2)C3)c(F)c1
InChIInChI=1S/C32H28ClF4N3O5/c33-22-3-1-2-21(31(8-9-31)32(35,36)37)25(22)28(42)40-24-13-17(27(41)39-11-10-30(14-39)15-45-16-30)4-7-20(24)26(38-40)19-6-5-18(29(43)44)12-23(19)34/h1-3,5-6,12,17H,4,7-11,13-16H2,(H,43,44)
InChIKeyIENMCJFLOIHBCB-UHFFFAOYSA-N
MW646.04 g/mol
LogP5.68
Rot. Bonds5

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458080) has the molecular formula C32H28ClF4N3O5 and a molecular weight of 646.04 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122458080
Molecular FormulaC32H28ClF4N3O5
Molecular Weight646.04 g/mol
Exact Mass645.17
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CCC4(COC4)C2)C3)c(F)c1
InChIInChI=1S/C32H28ClF4N3O5/c33-22-3-1-2-21(31(8-9-31)32(35,36)37)25(22)28(42)40-24-13-17(27(41)39-11-10-30(14-39)15-45-16-30)4-7-20(24)26(38-40)19-6-5-18(29(43)44)12-23(19)34/h1-3,5-6,12,17H,4,7-11,13-16H2,(H,43,44)
InChIKeyIENMCJFLOIHBCB-UHFFFAOYSA-N
XLogP5.68
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.04
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122458080) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CCC4(COC4)C2)C3)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is IENMCJFLOIHBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF4N3O5/c33-22-3-1-2-21(31(8-9-31)32(35,36)37)25(22)28(42)40-24-13-17(27(41)39-11-10-30(14-39)15-45-16-30)4-7-20(24)26(38-40)19-6-5-18(29(43)44)12-23(19)34/h1-3,5-6,12,17H,4,7-11,13-16H2,(H,43,44).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 646.04 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).