4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid

C28H18ClF3N4O3 — CID 73295929

IUPAC4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid
SMILESNCc1ccnc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1
InChIInChI=1S/C28H18ClF3N4O3/c29-21-3-1-2-20(28(30,31)32)24(21)26(37)36-23-13-18(22-12-15(14-33)10-11-34-22)8-9-19(23)25(35-36)16-4-6-17(7-5-16)27(38)39/h1-13H,14,33H2,(H,38,39)
InChIKeyXSLPFBFEJUJHTN-UHFFFAOYSA-N
MW550.92 g/mol
LogP6.28
Rot. Bonds5

About 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid

4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid (PubChem CID 73295929) has the molecular formula C28H18ClF3N4O3 and a molecular weight of 550.92 g/mol. Its IUPAC name is 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid
PubChem CID73295929
Molecular FormulaC28H18ClF3N4O3
Molecular Weight550.92 g/mol
Exact Mass550.10
IUPAC Name4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid
SMILESNCc1ccnc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1
InChIInChI=1S/C28H18ClF3N4O3/c29-21-3-1-2-20(28(30,31)32)24(21)26(37)36-23-13-18(22-12-15(14-33)10-11-34-22)8-9-19(23)25(35-36)16-4-6-17(7-5-16)27(38)39/h1-13H,14,33H2,(H,38,39)
InChIKeyXSLPFBFEJUJHTN-UHFFFAOYSA-N
XLogP6.28
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid?
The IUPAC name of 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid (CID 73295929) is 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid is NCc1ccnc(-c2ccc3c(-c4ccc(C(=O)O)cc4)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1.
What is the InChIKey of 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid?
The InChIKey is XSLPFBFEJUJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O3/c29-21-3-1-2-20(28(30,31)32)24(21)26(37)36-23-13-18(22-12-15(14-33)10-11-34-22)8-9-19(23)25(35-36)16-4-6-17(7-5-16)27(38)39/h1-13H,14,33H2,(H,38,39).
What are the key properties of 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid?
4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid has a molecular weight of 550.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(aminomethyl)-2-pyridinyl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 73295929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).