4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid

C25H14ClF4N3O3 — CID 73295428

IUPAC4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
SMILESNCC#Cc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C25H14ClF4N3O3/c26-18-5-1-4-17(25(28,29)30)21(18)23(34)33-20-11-13(3-2-10-31)6-8-16(20)22(32-33)15-9-7-14(24(35)36)12-19(15)27/h1,4-9,11-12H,10,31H2,(H,35,36)
InChIKeyOLJHROKPTPBUPY-UHFFFAOYSA-N
MW515.85 g/mol
LogP5.21
Rot. Bonds3

About 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid

4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295428) has the molecular formula C25H14ClF4N3O3 and a molecular weight of 515.85 g/mol. Its IUPAC name is 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295428
Molecular FormulaC25H14ClF4N3O3
Molecular Weight515.85 g/mol
Exact Mass515.07
IUPAC Name4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
SMILESNCC#Cc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C25H14ClF4N3O3/c26-18-5-1-4-17(25(28,29)30)21(18)23(34)33-20-11-13(3-2-10-31)6-8-16(20)22(32-33)15-9-7-14(24(35)36)12-19(15)27/h1,4-9,11-12H,10,31H2,(H,35,36)
InChIKeyOLJHROKPTPBUPY-UHFFFAOYSA-N
XLogP5.21
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.85
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid (CID 73295428) is 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid is NCC#Cc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is OLJHROKPTPBUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF4N3O3/c26-18-5-1-4-17(25(28,29)30)21(18)23(34)33-20-11-13(3-2-10-31)6-8-16(20)22(32-33)15-9-7-14(24(35)36)12-19(15)27/h1,4-9,11-12H,10,31H2,(H,35,36).
What are the key properties of 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid?
4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 515.85 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-aminoprop-1-ynyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).