4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

C18H17F2N3O2 — CID 157037667

IUPAC4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(C3CC4(C3)CC(F)(F)C4)c2n1
InChIInChI=1S/C18H17F2N3O2/c1-22-7-13-12-4-10(16(24)25)2-3-14(12)23(15(13)21-22)11-5-17(6-11)8-18(19,20)9-17/h2-4,7,11H,5-6,8-9H2,1H3,(H,24,25)
InChIKeyACMICEZOBVCZHO-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.98
Rot. Bonds2

About 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037667) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037667
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(C3CC4(C3)CC(F)(F)C4)c2n1
InChIInChI=1S/C18H17F2N3O2/c1-22-7-13-12-4-10(16(24)25)2-3-14(12)23(15(13)21-22)11-5-17(6-11)8-18(19,20)9-17/h2-4,7,11H,5-6,8-9H2,1H3,(H,24,25)
InChIKeyACMICEZOBVCZHO-UHFFFAOYSA-N
XLogP3.98
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid with MolForge

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Related Compounds

2-Methyl-8-(4-(trifluoromethyl)phenyl)-2,8-dihydropyrazolo[3,4-B]indole-5-carboxylic acid
CID 157037366
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
2-Methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157036977
2-Methyl-4-[4-(trifluoromethyl)cyclohexyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037101
4-[2-Fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037216
4-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[5,4-b]indole-7-carboxylic acid
CID 157037238
2-Methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037243
2-Ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037311
2-Methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037547
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037670

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037667) is 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(C3CC4(C3)CC(F)(F)C4)c2n1.
What is the InChIKey of 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is ACMICEZOBVCZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-22-7-13-12-4-10(16(24)25)2-3-14(12)23(15(13)21-22)11-5-17(6-11)8-18(19,20)9-17/h2-4,7,11H,5-6,8-9H2,1H3,(H,24,25).
What are the key properties of 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).