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

C24H14ClF4N3O5 — CID 73294907

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid
SMILESCOC(=O)Nc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H14ClF4N3O5/c1-37-23(36)30-12-6-8-14-18(10-12)32(21(33)19-15(24(27,28)29)3-2-4-16(19)25)31-20(14)13-7-5-11(22(34)35)9-17(13)26/h2-10H,1H3,(H,30,36)(H,34,35)
InChIKeyDYONLPUIJFGZCB-UHFFFAOYSA-N
MW535.84 g/mol
LogP6.08
Rot. Bonds4

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73294907) has the molecular formula C24H14ClF4N3O5 and a molecular weight of 535.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73294907
Molecular FormulaC24H14ClF4N3O5
Molecular Weight535.84 g/mol
Exact Mass535.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid
SMILESCOC(=O)Nc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H14ClF4N3O5/c1-37-23(36)30-12-6-8-14-18(10-12)32(21(33)19-15(24(27,28)29)3-2-4-16(19)25)31-20(14)13-7-5-11(22(34)35)9-17(13)26/h2-10H,1H3,(H,30,36)(H,34,35)
InChIKeyDYONLPUIJFGZCB-UHFFFAOYSA-N
XLogP6.08
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.84
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid (CID 73294907) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid is COC(=O)Nc1ccc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is DYONLPUIJFGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF4N3O5/c1-37-23(36)30-12-6-8-14-18(10-12)32(21(33)19-15(24(27,28)29)3-2-4-16(19)25)31-20(14)13-7-5-11(22(34)35)9-17(13)26/h2-10H,1H3,(H,30,36)(H,34,35).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 535.84 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(methoxycarbonylamino)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73294907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).