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

C26H25F2N3O5 — CID 168754775

IUPAC3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CC(O)(C(=O)O)C3)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H25F2N3O5/c1-35-19-9-16(2-3-17(19)27)31-18-8-14-12-29-30-23(14)22(28)21(18)20(15-10-26(34,11-15)25(32)33)24(31)13-4-6-36-7-5-13/h2-3,8-9,12-13,15,34H,4-7,10-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyFUXXCFUXEHKMMI-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.38
Rot. Bonds5

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

3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid (PubChem CID 168754775) has the molecular formula C26H25F2N3O5 and a molecular weight of 497.50 g/mol. Its IUPAC name is 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid
PubChem CID168754775
Molecular FormulaC26H25F2N3O5
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CC(O)(C(=O)O)C3)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H25F2N3O5/c1-35-19-9-16(2-3-17(19)27)31-18-8-14-12-29-30-23(14)22(28)21(18)20(15-10-26(34,11-15)25(32)33)24(31)13-4-6-36-7-5-13/h2-3,8-9,12-13,15,34H,4-7,10-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyFUXXCFUXEHKMMI-UHFFFAOYSA-N
XLogP4.38
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid (CID 168754775) is 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid is COc1cc(-n2c(C3CCOCC3)c(C3CC(O)(C(=O)O)C3)c3c(F)c4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid?
The InChIKey is FUXXCFUXEHKMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5/c1-35-19-9-16(2-3-17(19)27)31-18-8-14-12-29-30-23(14)22(28)21(18)20(15-10-26(34,11-15)25(32)33)24(31)13-4-6-36-7-5-13/h2-3,8-9,12-13,15,34H,4-7,10-11H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid?
3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 497.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 168754775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).