(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol

C19H16F2N4OS — CID 172542226

IUPAC(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
SMILESCn1cc2cc(-c3cnc4sc([C@H](O)C5CC(F)(F)C5)cc4c3)cnc2n1
InChIInChI=1S/C19H16F2N4OS/c1-25-9-13-3-12(7-22-17(13)24-25)11-2-10-4-15(27-18(10)23-8-11)16(26)14-5-19(20,21)6-14/h2-4,7-9,14,16,26H,5-6H2,1H3/t16-/m1/s1
InChIKeyQIYAAWDZPVRENK-MRXNPFEDSA-N
MW386.43 g/mol
LogP4.32
Rot. Bonds3

About (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol

(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (PubChem CID 172542226) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Name(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
PubChem CID172542226
Molecular FormulaC19H16F2N4OS
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
SMILESCn1cc2cc(-c3cnc4sc([C@H](O)C5CC(F)(F)C5)cc4c3)cnc2n1
InChIInChI=1S/C19H16F2N4OS/c1-25-9-13-3-12(7-22-17(13)24-25)11-2-10-4-15(27-18(10)23-8-11)16(26)14-5-19(20,21)6-14/h2-4,7-9,14,16,26H,5-6H2,1H3/t16-/m1/s1
InChIKeyQIYAAWDZPVRENK-MRXNPFEDSA-N
XLogP4.32
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The IUPAC name of (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (CID 172542226) is (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.
What is the SMILES notation for (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The canonical SMILES for (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is Cn1cc2cc(-c3cnc4sc([C@H](O)C5CC(F)(F)C5)cc4c3)cnc2n1.
What is the InChIKey of (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The InChIKey is QIYAAWDZPVRENK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c1-25-9-13-3-12(7-22-17(13)24-25)11-2-10-4-15(27-18(10)23-8-11)16(26)14-5-19(20,21)6-14/h2-4,7-9,14,16,26H,5-6H2,1H3/t16-/m1/s1.
What are the key properties of (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol has a molecular weight of 386.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is sourced from PubChem (CID 172542226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).