1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C20H18F3N3S — CID 162787125

IUPAC1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCc1nn(-c2cc3ccccc3s2)c2nc(C(C)(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C20H18F3N3S/c1-11-17-13(20(21,22)23)10-15(19(2,3)4)24-18(17)26(25-11)16-9-12-7-5-6-8-14(12)27-16/h5-10H,1-4H3
InChIKeyQMKKRHIHXNYITJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP6.26
Rot. Bonds1

About 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 162787125) has the molecular formula C20H18F3N3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID162787125
Molecular FormulaC20H18F3N3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCc1nn(-c2cc3ccccc3s2)c2nc(C(C)(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C20H18F3N3S/c1-11-17-13(20(21,22)23)10-15(19(2,3)4)24-18(17)26(25-11)16-9-12-7-5-6-8-14(12)27-16/h5-10H,1-4H3
InChIKeyQMKKRHIHXNYITJ-UHFFFAOYSA-N
XLogP6.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 162787125) is 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is Cc1nn(-c2cc3ccccc3s2)c2nc(C(C)(C)C)cc(C(F)(F)F)c12.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is QMKKRHIHXNYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3S/c1-11-17-13(20(21,22)23)10-15(19(2,3)4)24-18(17)26(25-11)16-9-12-7-5-6-8-14(12)27-16/h5-10H,1-4H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 389.45 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-6-tert-butyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 162787125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).