4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C32H28ClF4N5O4 — CID 134168057

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C32H28ClF4N5O4/c1-40(15-17-14-38-41(2)16-17)28(43)18-6-9-21-25(13-18)42(39-27(21)20-8-7-19(30(45)46)12-24(20)34)29(44)26-22(4-3-5-23(26)33)31(10-11-31)32(35,36)37/h3-5,7-8,12,14,16,18H,6,9-11,13,15H2,1-2H3,(H,45,46)
InChIKeyUNBJZURFCVZUMN-UHFFFAOYSA-N
MW658.05 g/mol
LogP5.82
Rot. Bonds7

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 134168057) has the molecular formula C32H28ClF4N5O4 and a molecular weight of 658.05 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID134168057
Molecular FormulaC32H28ClF4N5O4
Molecular Weight658.05 g/mol
Exact Mass657.18
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C32H28ClF4N5O4/c1-40(15-17-14-38-41(2)16-17)28(43)18-6-9-21-25(13-18)42(39-27(21)20-8-7-19(30(45)46)12-24(20)34)29(44)26-22(4-3-5-23(26)33)31(10-11-31)32(35,36)37/h3-5,7-8,12,14,16,18H,6,9-11,13,15H2,1-2H3,(H,45,46)
InChIKeyUNBJZURFCVZUMN-UHFFFAOYSA-N
XLogP5.82
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.05
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-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-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 134168057) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-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-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CN(Cc1cnn(C)c1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is UNBJZURFCVZUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF4N5O4/c1-40(15-17-14-38-41(2)16-17)28(43)18-6-9-21-25(13-18)42(39-27(21)20-8-7-19(30(45)46)12-24(20)34)29(44)26-22(4-3-5-23(26)33)31(10-11-31)32(35,36)37/h3-5,7-8,12,14,16,18H,6,9-11,13,15H2,1-2H3,(H,45,46).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 658.05 g/mol, XLogP of 5.82, 7 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-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 134168057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).