8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine

C31H29ClF3N7O2S2 — CID 166145765

IUPAC8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC1C.c1cnc2[nH]ncc2c1
InChIInChI=1S/C25H24ClF3N4O2S2.C6H5N3/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;1-2-5-4-8-9-6(5)7-3-1/h4,8-9,12-14H,1,5-7,10-11H2,2-3H3;1-4H,(H,7,8,9)
InChIKeyURQMOIGBOLEXAZ-UHFFFAOYSA-N
MW688.20 g/mol
LogP6.86
Rot. Bonds3

About 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine

8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine (PubChem CID 166145765) has the molecular formula C31H29ClF3N7O2S2 and a molecular weight of 688.20 g/mol. Its IUPAC name is 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine
PubChem CID166145765
Molecular FormulaC31H29ClF3N7O2S2
Molecular Weight688.20 g/mol
Exact Mass687.15
IUPAC Name8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC1C.c1cnc2[nH]ncc2c1
InChIInChI=1S/C25H24ClF3N4O2S2.C6H5N3/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;1-2-5-4-8-9-6(5)7-3-1/h4,8-9,12-14H,1,5-7,10-11H2,2-3H3;1-4H,(H,7,8,9)
InChIKeyURQMOIGBOLEXAZ-UHFFFAOYSA-N
XLogP6.86
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.20
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine (CID 166145765) is 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine is C=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCCC3)CC1C.c1cnc2[nH]ncc2c1.
What is the InChIKey of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine?
The InChIKey is URQMOIGBOLEXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2S2.C6H5N3/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;1-2-5-4-8-9-6(5)7-3-1/h4,8-9,12-14H,1,5-7,10-11H2,2-3H3;1-4H,(H,7,8,9).
What are the key properties of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine?
8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine has a molecular weight of 688.20 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one;1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 166145765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).