4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol

C23H20F2N6O2S — CID 71814656

IUPAC4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESNc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(C(F)F)c(-c3cccc4nnsc34)oc12
InChIInChI=1S/C23H20F2N6O2S/c24-22(25)18-17-15(11-8-28-31(10-11)12-4-6-13(32)7-5-12)9-27-23(26)20(17)33-19(18)14-2-1-3-16-21(14)34-30-29-16/h1-3,8-10,12-13,22,32H,4-7H2,(H2,26,27)
InChIKeyCQMWAJCVQYHQCJ-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.36
Rot. Bonds4

About 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol

4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 71814656) has the molecular formula C23H20F2N6O2S and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID71814656
Molecular FormulaC23H20F2N6O2S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESNc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(C(F)F)c(-c3cccc4nnsc34)oc12
InChIInChI=1S/C23H20F2N6O2S/c24-22(25)18-17-15(11-8-28-31(10-11)12-4-6-13(32)7-5-12)9-27-23(26)20(17)33-19(18)14-2-1-3-16-21(14)34-30-29-16/h1-3,8-10,12-13,22,32H,4-7H2,(H2,26,27)
InChIKeyCQMWAJCVQYHQCJ-UHFFFAOYSA-N
XLogP5.36
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(1,3-thiazol-5-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol
CID 71814654
4-[4-[7-amino-2-(1,2-benzothiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 66760550
7-[7-amino-4-[1-(4-hydroxycyclohexyl)pyrazol-4-yl]furo[2,3-c]pyridin-2-yl]-1,2-benzothiazole-6-carbonitrile;formic acid
CID 66760465
4-[4-[2-(1,2-benzothiazol-7-yl)-7-(methylamino)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol
CID 66760886
4-[4-[7-amino-2-[2-(methylamino)-1,3-benzothiazol-7-yl]furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]-1-methylcyclohexan-1-ol
CID 123253955
3-[4-[7-amino-2-(2,3-dihydro-1,2-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol
CID 123359841
2-(1-benzothiophen-7-yl)-4-(1-piperidin-1-ium-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
CID 78225389
3-(4-phenylpyrazol-1-yl)cyclopentan-1-ol
CID 79632343
2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
CID 123304911
2-(6-amino-3-pyridinyl)-4-(1-cyclohexylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
CID 149486732
tert-butyl 4-[4-(7-amino-2-chloro-3-methylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 66759891
2-(1H-indol-5-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
CID 53377856

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol (CID 71814656) is 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol is Nc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(C(F)F)c(-c3cccc4nnsc34)oc12.
What is the InChIKey of 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is CQMWAJCVQYHQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2S/c24-22(25)18-17-15(11-8-28-31(10-11)12-4-6-13(32)7-5-12)9-27-23(26)20(17)33-19(18)14-2-1-3-16-21(14)34-30-29-16/h1-3,8-10,12-13,22,32H,4-7H2,(H2,26,27).
What are the key properties of 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 482.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-(difluoromethyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71814656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).