4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid

C24H15ClF2N2O3 — CID 118274992

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1
InChIInChI=1S/C24H15ClF2N2O3/c25-16-6-3-5-14(12-8-9-12)20(16)23(30)29-19-7-2-1-4-15(19)22(28-29)21-17(26)10-13(24(31)32)11-18(21)27/h1-7,10-12H,8-9H2,(H,31,32)
InChIKeyAAADBGOEWPPOQQ-UHFFFAOYSA-N
MW452.84 g/mol
LogP5.90
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid (PubChem CID 118274992) has the molecular formula C24H15ClF2N2O3 and a molecular weight of 452.84 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid
PubChem CID118274992
Molecular FormulaC24H15ClF2N2O3
Molecular Weight452.84 g/mol
Exact Mass452.07
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1
InChIInChI=1S/C24H15ClF2N2O3/c25-16-6-3-5-14(12-8-9-12)20(16)23(30)29-19-7-2-1-4-15(19)22(28-29)21-17(26)10-13(24(31)32)11-18(21)27/h1-7,10-12H,8-9H2,(H,31,32)
InChIKeyAAADBGOEWPPOQQ-UHFFFAOYSA-N
XLogP5.90
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid (CID 118274992) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid?
The InChIKey is AAADBGOEWPPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N2O3/c25-16-6-3-5-14(12-8-9-12)20(16)23(30)29-19-7-2-1-4-15(19)22(28-29)21-17(26)10-13(24(31)32)11-18(21)27/h1-7,10-12H,8-9H2,(H,31,32).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid has a molecular weight of 452.84 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)indazol-3-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 118274992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).