6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

C29H26F2N4O3 — CID 146486242

IUPAC6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESN#Cc1n[nH]c2cc3c(C4CC5(CC(C(=O)O)C5)C4)c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c3cc12
InChIInChI=1S/C29H26F2N4O3/c30-21-2-1-18(7-22(21)31)35-25-9-19-23(33-34-24(19)14-32)8-20(25)26(27(35)15-3-5-38-6-4-15)16-10-29(11-16)12-17(13-29)28(36)37/h1-2,7-9,15-17H,3-6,10-13H2,(H,33,34)(H,36,37)
InChIKeyVDHKQPQFXWBEFS-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.91
Rot. Bonds4

About 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 146486242) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID146486242
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESN#Cc1n[nH]c2cc3c(C4CC5(CC(C(=O)O)C5)C4)c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c3cc12
InChIInChI=1S/C29H26F2N4O3/c30-21-2-1-18(7-22(21)31)35-25-9-19-23(33-34-24(19)14-32)8-20(25)26(27(35)15-3-5-38-6-4-15)16-10-29(11-16)12-17(13-29)28(36)37/h1-2,7-9,15-17H,3-6,10-13H2,(H,33,34)(H,36,37)
InChIKeyVDHKQPQFXWBEFS-UHFFFAOYSA-N
XLogP5.91
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

methyl 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486196
6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486221
methyl 6-[3-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486236
methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486238
6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486239
6-[8-bromo-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486240
6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486246
6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486252
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanamide
CID 146486255
methyl 6-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486296
6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486312
3-[5-(4-fluorophenyl)-7-propan-2-yl-1H-pyrrolo[2,3-f]indazol-6-yl]propanoic acid
CID 146486314

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (CID 146486242) is 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is N#Cc1n[nH]c2cc3c(C4CC5(CC(C(=O)O)C5)C4)c(C4CCOCC4)n(-c4ccc(F)c(F)c4)c3cc12.
What is the InChIKey of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is VDHKQPQFXWBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c30-21-2-1-18(7-22(21)31)35-25-9-19-23(33-34-24(19)14-32)8-20(25)26(27(35)15-3-5-38-6-4-15)16-10-29(11-16)12-17(13-29)28(36)37/h1-2,7-9,15-17H,3-6,10-13H2,(H,33,34)(H,36,37).
What are the key properties of 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 516.55 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146486242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).