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

C31H26ClF4N5O4 — CID 122492655

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1)c1cnn(C)c1
InChIInChI=1S/C31H26ClF4N5O4/c1-39-15-18(14-37-39)40(2)27(42)16-6-9-20-24(13-16)41(38-26(20)19-8-7-17(29(44)45)12-23(19)33)28(43)25-21(4-3-5-22(25)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,14-16H,6,9-11,13H2,1-2H3,(H,44,45)
InChIKeyFCBCYHPEWUXEGD-UHFFFAOYSA-N
MW644.03 g/mol
LogP5.82
Rot. Bonds6

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-(1-methylpyrazol-4-yl)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)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492655) has the molecular formula C31H26ClF4N5O4 and a molecular weight of 644.03 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-(1-methylpyrazol-4-yl)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)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492655
Molecular FormulaC31H26ClF4N5O4
Molecular Weight644.03 g/mol
Exact Mass643.16
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1)c1cnn(C)c1
InChIInChI=1S/C31H26ClF4N5O4/c1-39-15-18(14-37-39)40(2)27(42)16-6-9-20-24(13-16)41(38-26(20)19-8-7-17(29(44)45)12-23(19)33)28(43)25-21(4-3-5-22(25)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,14-16H,6,9-11,13H2,1-2H3,(H,44,45)
InChIKeyFCBCYHPEWUXEGD-UHFFFAOYSA-N
XLogP5.82
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
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)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)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)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492655) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-(1-methylpyrazol-4-yl)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)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)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CN(C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1)c1cnn(C)c1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is FCBCYHPEWUXEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF4N5O4/c1-39-15-18(14-37-39)40(2)27(42)16-6-9-20-24(13-16)41(38-26(20)19-8-7-17(29(44)45)12-23(19)33)28(43)25-21(4-3-5-22(25)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,14-16H,6,9-11,13H2,1-2H3,(H,44,45).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-(1-methylpyrazol-4-yl)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)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 644.03 g/mol, XLogP of 5.82, 6 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)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).