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

C33H30ClF4N5O4 — CID 122492557

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(CCc1cnn(C)c1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C33H30ClF4N5O4/c1-41(13-10-18-16-39-42(2)17-18)29(44)19-6-9-22-26(15-19)43(40-28(22)21-8-7-20(31(46)47)14-25(21)35)30(45)27-23(4-3-5-24(27)34)32(11-12-32)33(36,37)38/h3-5,7-8,14,16-17,19H,6,9-13,15H2,1-2H3,(H,46,47)
InChIKeyIMJDUWJGEKEZQQ-UHFFFAOYSA-N
MW672.08 g/mol
LogP5.86
Rot. Bonds8

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492557) has the molecular formula C33H30ClF4N5O4 and a molecular weight of 672.08 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492557
Molecular FormulaC33H30ClF4N5O4
Molecular Weight672.08 g/mol
Exact Mass671.19
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(CCc1cnn(C)c1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C33H30ClF4N5O4/c1-41(13-10-18-16-39-42(2)17-18)29(44)19-6-9-22-26(15-19)43(40-28(22)21-8-7-20(31(46)47)14-25(21)35)30(45)27-23(4-3-5-24(27)34)32(11-12-32)33(36,37)38/h3-5,7-8,14,16-17,19H,6,9-13,15H2,1-2H3,(H,46,47)
InChIKeyIMJDUWJGEKEZQQ-UHFFFAOYSA-N
XLogP5.86
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.08
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492557) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CN(CCc1cnn(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-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is IMJDUWJGEKEZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF4N5O4/c1-41(13-10-18-16-39-42(2)17-18)29(44)19-6-9-22-26(15-19)43(40-28(22)21-8-7-20(31(46)47)14-25(21)35)30(45)27-23(4-3-5-24(27)34)32(11-12-32)33(36,37)38/h3-5,7-8,14,16-17,19H,6,9-13,15H2,1-2H3,(H,46,47).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 672.08 g/mol, XLogP of 5.86, 8 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-[2-(1-methylpyrazol-4-yl)ethyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).