4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C29H24F3N3O4 — CID 171577755

IUPAC4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOc1cc(-n2c(C3(O)CCCCC3F)c(-c3ccc(C(=O)O)cc3)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H24F3N3O4/c1-39-21-13-18(9-10-19(21)30)35-20-12-17-14-33-34-26(17)25(32)24(20)23(15-5-7-16(8-6-15)28(36)37)27(35)29(38)11-3-2-4-22(29)31/h5-10,12-14,22,38H,2-4,11H2,1H3,(H,33,34)(H,36,37)
InChIKeyDYAQBTNCTXOPHT-UHFFFAOYSA-N
MW535.52 g/mol
LogP6.26
Rot. Bonds5

About 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 171577755) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID171577755
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOc1cc(-n2c(C3(O)CCCCC3F)c(-c3ccc(C(=O)O)cc3)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H24F3N3O4/c1-39-21-13-18(9-10-19(21)30)35-20-12-17-14-33-34-26(17)25(32)24(20)23(15-5-7-16(8-6-15)28(36)37)27(35)29(38)11-3-2-4-22(29)31/h5-10,12-14,22,38H,2-4,11H2,1H3,(H,33,34)(H,36,37)
InChIKeyDYAQBTNCTXOPHT-UHFFFAOYSA-N
XLogP6.26
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 171577755) is 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is COc1cc(-n2c(C3(O)CCCCC3F)c(-c3ccc(C(=O)O)cc3)c3c(F)c4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is DYAQBTNCTXOPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-39-21-13-18(9-10-19(21)30)35-20-12-17-14-33-34-26(17)25(32)24(20)23(15-5-7-16(8-6-15)28(36)37)27(35)29(38)11-3-2-4-22(29)31/h5-10,12-14,22,38H,2-4,11H2,1H3,(H,33,34)(H,36,37).
What are the key properties of 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 535.52 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-6-(2-fluoro-1-hydroxycyclohexyl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 171577755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).