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

C25H21ClF3N5O4S — CID 66760550

IUPAC4-[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
SMILESNc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(Cl)c(-c3cccc4cnsc34)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20ClN5O2S.C2HF3O2/c24-19-18-17(13-8-27-29(11-13)14-4-6-15(30)7-5-14)10-26-23(25)21(18)31-20(19)16-3-1-2-12-9-28-32-22(12)16;3-2(4,5)1(6)7/h1-3,8-11,14-15,30H,4-7H2,(H2,25,26);(H,6,7)
InChIKeyHBICCMOMOOIDRE-UHFFFAOYSA-N
MW579.99 g/mol
LogP6.31
Rot. Bonds3

About 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

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 (PubChem CID 66760550) has the molecular formula C25H21ClF3N5O4S and a molecular weight of 579.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID66760550
Molecular FormulaC25H21ClF3N5O4S
Molecular Weight579.99 g/mol
Exact Mass579.10
IUPAC Name4-[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
SMILESNc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(Cl)c(-c3cccc4cnsc34)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20ClN5O2S.C2HF3O2/c24-19-18-17(13-8-27-29(11-13)14-4-6-15(30)7-5-14)10-26-23(25)21(18)31-20(19)16-3-1-2-12-9-28-32-22(12)16;3-2(4,5)1(6)7/h1-3,8-11,14-15,30H,4-7H2,(H2,25,26);(H,6,7)
InChIKeyHBICCMOMOOIDRE-UHFFFAOYSA-N
XLogP6.31
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.99
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[4-[4-[7-amino-2-(6-fluoro-1,2-benzothiazol-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 66760119
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
1-[4-[4-[7-amino-2-([1,2]thiazolo[4,5-c]pyridin-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone;formic acid
CID 161009217
tert-butyl 4-[4-(7-amino-2-chloro-3-methylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 66759891
3-[7-amino-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-2-yl]-6H-thieno[2,3-c]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 86662418
3-[7-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 70683786
1-[4-[4-[7-amino-2-(1-benzofuran-7-yl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 66759993
2-(1-benzothiophen-7-yl)-4-(1-piperidin-1-ium-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
CID 78225389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(Cl)c(-c3cccc4cnsc34)oc12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HBICCMOMOOIDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S.C2HF3O2/c24-19-18-17(13-8-27-29(11-13)14-4-6-15(30)7-5-14)10-26-23(25)21(18)31-20(19)16-3-1-2-12-9-28-32-22(12)16;3-2(4,5)1(6)7/h1-3,8-11,14-15,30H,4-7H2,(H2,25,26);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 579.99 g/mol, XLogP of 6.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66760550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).