(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol

C20H17F2N3OS — CID 172542521

IUPAC(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
SMILESCn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)sc4c3)cnc2n1
InChIInChI=1S/C20H17F2N3OS/c1-25-10-14-4-13(9-23-19(14)24-25)11-2-3-12-6-17(27-16(12)5-11)18(26)15-7-20(21,22)8-15/h2-6,9-10,15,18,26H,7-8H2,1H3
InChIKeyKYJHEVBYFYROGO-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.93
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol

(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol (PubChem CID 172542521) has the molecular formula C20H17F2N3OS and a molecular weight of 385.44 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
PubChem CID172542521
Molecular FormulaC20H17F2N3OS
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC Name(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
SMILESCn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)sc4c3)cnc2n1
InChIInChI=1S/C20H17F2N3OS/c1-25-10-14-4-13(9-23-19(14)24-25)11-2-3-12-6-17(27-16(12)5-11)18(26)15-7-20(21,22)8-15/h2-6,9-10,15,18,26H,7-8H2,1H3
InChIKeyKYJHEVBYFYROGO-UHFFFAOYSA-N
XLogP4.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542122
deuterio-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542412
(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542532
(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542351
(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol
CID 172542168
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)cyclobutyl]methanol
CID 172542089
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanol
CID 172542038
(S)-(3-methoxycyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542099
(S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol
CID 172542044
(S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542461
(R)-(3,3-difluorocyclobutyl)-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542593
(S)-cyclobutyl-[6-cyclopropyl-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542366

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol?
The IUPAC name of (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol (CID 172542521) is (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol?
The canonical SMILES for (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol is Cn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)sc4c3)cnc2n1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol?
The InChIKey is KYJHEVBYFYROGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3OS/c1-25-10-14-4-13(9-23-19(14)24-25)11-2-3-12-6-17(27-16(12)5-11)18(26)15-7-20(21,22)8-15/h2-6,9-10,15,18,26H,7-8H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol?
(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol has a molecular weight of 385.44 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol is sourced from PubChem (CID 172542521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).