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

C30H28ClF4N3O5 — CID 122492890

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOCCN(C)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C30H28ClF4N3O5/c1-37(12-13-43-2)26(39)16-6-9-19-23(15-16)38(36-25(19)18-8-7-17(28(41)42)14-22(18)32)27(40)24-20(4-3-5-21(24)31)29(10-11-29)30(33,34)35/h3-5,7-8,14,16H,6,9-13,15H2,1-2H3,(H,41,42)
InChIKeyWBJRJFTWAWTXPI-UHFFFAOYSA-N
MW622.02 g/mol
LogP5.53
Rot. Bonds8

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492890) has the molecular formula C30H28ClF4N3O5 and a molecular weight of 622.02 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(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-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492890
Molecular FormulaC30H28ClF4N3O5
Molecular Weight622.02 g/mol
Exact Mass621.17
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOCCN(C)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C30H28ClF4N3O5/c1-37(12-13-43-2)26(39)16-6-9-19-23(15-16)38(36-25(19)18-8-7-17(28(41)42)14-22(18)32)27(40)24-20(4-3-5-21(24)31)29(10-11-29)30(33,34)35/h3-5,7-8,14,16H,6,9-13,15H2,1-2H3,(H,41,42)
InChIKeyWBJRJFTWAWTXPI-UHFFFAOYSA-N
XLogP5.53
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.02
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(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-[2-methoxyethyl(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-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492890) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(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-[2-methoxyethyl(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-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is COCCN(C)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-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is WBJRJFTWAWTXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF4N3O5/c1-37(12-13-43-2)26(39)16-6-9-19-23(15-16)38(36-25(19)18-8-7-17(28(41)42)14-22(18)32)27(40)24-20(4-3-5-21(24)31)29(10-11-29)30(33,34)35/h3-5,7-8,14,16H,6,9-13,15H2,1-2H3,(H,41,42).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 622.02 g/mol, XLogP of 5.53, 8 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-methoxyethyl(methyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).