4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C32H26ClF4N5O4 — CID 122492556

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCn1ncc2c1CN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2
InChIInChI=1S/C32H26ClF4N5O4/c1-40-25-15-41(14-18(25)13-38-40)28(43)16-5-8-20-24(12-16)42(39-27(20)19-7-6-17(30(45)46)11-23(19)34)29(44)26-21(3-2-4-22(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,13,16H,5,8-10,12,14-15H2,1H3,(H,45,46)
InChIKeyDBKYRFITYLMZNC-UHFFFAOYSA-N
MW656.04 g/mol
LogP5.70
Rot. Bonds5

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492556) has the molecular formula C32H26ClF4N5O4 and a molecular weight of 656.04 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492556
Molecular FormulaC32H26ClF4N5O4
Molecular Weight656.04 g/mol
Exact Mass655.16
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCn1ncc2c1CN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2
InChIInChI=1S/C32H26ClF4N5O4/c1-40-25-15-41(14-18(25)13-38-40)28(43)16-5-8-20-24(12-16)42(39-27(20)19-7-6-17(30(45)46)11-23(19)34)29(44)26-21(3-2-4-22(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,13,16H,5,8-10,12,14-15H2,1H3,(H,45,46)
InChIKeyDBKYRFITYLMZNC-UHFFFAOYSA-N
XLogP5.70
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.04
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492556) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is Cn1ncc2c1CN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is DBKYRFITYLMZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF4N5O4/c1-40-25-15-41(14-18(25)13-38-40)28(43)16-5-8-20-24(12-16)42(39-27(20)19-7-6-17(30(45)46)11-23(19)34)29(44)26-21(3-2-4-22(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,13,16H,5,8-10,12,14-15H2,1H3,(H,45,46).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 656.04 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).