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

C27H27F2N3O5 — CID 168754881

IUPAC3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CC(OC)(C(=O)O)C3)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C27H27F2N3O5/c1-35-20-10-17(3-4-18(20)28)32-19-9-15-13-30-31-24(15)23(29)22(19)21(25(32)14-5-7-37-8-6-14)16-11-27(12-16,36-2)26(33)34/h3-4,9-10,13-14,16H,5-8,11-12H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyHUHIPDAMRAHAGX-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.03
Rot. Bonds6

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

3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid (PubChem CID 168754881) has the molecular formula C27H27F2N3O5 and a molecular weight of 511.53 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-methoxycyclobutane-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-methoxycyclobutane-1-carboxylic acid
PubChem CID168754881
Molecular FormulaC27H27F2N3O5
Molecular Weight511.53 g/mol
Exact Mass511.19
IUPAC Name3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(C3CC(OC)(C(=O)O)C3)c3c(F)c4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C27H27F2N3O5/c1-35-20-10-17(3-4-18(20)28)32-19-9-15-13-30-31-24(15)23(29)22(19)21(25(32)14-5-7-37-8-6-14)16-11-27(12-16,36-2)26(33)34/h3-4,9-10,13-14,16H,5-8,11-12H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyHUHIPDAMRAHAGX-UHFFFAOYSA-N
XLogP5.03
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
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-methoxycyclobutane-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-methoxycyclobutane-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-methoxycyclobutane-1-carboxylic acid (CID 168754881) is 3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-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-methoxycyclobutane-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-methoxycyclobutane-1-carboxylic acid is COc1cc(-n2c(C3CCOCC3)c(C3CC(OC)(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-methoxycyclobutane-1-carboxylic acid?
The InChIKey is HUHIPDAMRAHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O5/c1-35-20-10-17(3-4-18(20)28)32-19-9-15-13-30-31-24(15)23(29)22(19)21(25(32)14-5-7-37-8-6-14)16-11-27(12-16,36-2)26(33)34/h3-4,9-10,13-14,16H,5-8,11-12H2,1-2H3,(H,30,31)(H,33,34).
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-methoxycyclobutane-1-carboxylic acid?
3-[8-fluoro-5-(4-fluoro-3-methoxyphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 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-methoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 168754881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).