4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C32H28ClF5N4O4 — CID 122492637

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(N4CC(F)C4)C2)C3)c(F)c1
InChIInChI=1S/C32H28ClF5N4O4/c33-23-3-1-2-22(31(8-9-31)32(36,37)38)26(23)29(44)42-25-11-16(28(43)41-14-19(15-41)40-12-18(34)13-40)4-7-21(25)27(39-42)20-6-5-17(30(45)46)10-24(20)35/h1-3,5-6,10,16,18-19H,4,7-9,11-15H2,(H,45,46)
InChIKeyGPQKSJNCWIIOCY-UHFFFAOYSA-N
MW663.04 g/mol
LogP5.29
Rot. Bonds6

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492637) has the molecular formula C32H28ClF5N4O4 and a molecular weight of 663.04 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492637
Molecular FormulaC32H28ClF5N4O4
Molecular Weight663.04 g/mol
Exact Mass662.17
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(N4CC(F)C4)C2)C3)c(F)c1
InChIInChI=1S/C32H28ClF5N4O4/c33-23-3-1-2-22(31(8-9-31)32(36,37)38)26(23)29(44)42-25-11-16(28(43)41-14-19(15-41)40-12-18(34)13-40)4-7-21(25)27(39-42)20-6-5-17(30(45)46)10-24(20)35/h1-3,5-6,10,16,18-19H,4,7-9,11-15H2,(H,45,46)
InChIKeyGPQKSJNCWIIOCY-UHFFFAOYSA-N
XLogP5.29
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-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-[3-(3-fluoroazetidin-1-yl)azetidine-1-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-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492637) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-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-[3-(3-fluoroazetidin-1-yl)azetidine-1-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-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(N4CC(F)C4)C2)C3)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is GPQKSJNCWIIOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF5N4O4/c33-23-3-1-2-22(31(8-9-31)32(36,37)38)26(23)29(44)42-25-11-16(28(43)41-14-19(15-41)40-12-18(34)13-40)4-7-21(25)27(39-42)20-6-5-17(30(45)46)10-24(20)35/h1-3,5-6,10,16,18-19H,4,7-9,11-15H2,(H,45,46).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 663.04 g/mol, XLogP of 5.29, 6 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-[3-(3-fluoroazetidin-1-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).