1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol

C20H17F3N4OS — CID 172582417

IUPAC1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol
SMILESC=C(CCC(O)c1cc2ccc(-c3cnc4nn(C)cc4c3)nc2s1)C(F)(F)F
InChIInChI=1S/C20H17F3N4OS/c1-11(20(21,22)23)3-6-16(28)17-8-12-4-5-15(25-19(12)29-17)13-7-14-10-27(2)26-18(14)24-9-13/h4-5,7-10,16,28H,1,3,6H2,2H3
InChIKeyWSVNTZYSJQFUQA-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.18
Rot. Bonds5

About 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol

1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol (PubChem CID 172582417) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol.

Molecular Properties

Compound Name1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol
PubChem CID172582417
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol
SMILESC=C(CCC(O)c1cc2ccc(-c3cnc4nn(C)cc4c3)nc2s1)C(F)(F)F
InChIInChI=1S/C20H17F3N4OS/c1-11(20(21,22)23)3-6-16(28)17-8-12-4-5-15(25-19(12)29-17)13-7-14-10-27(2)26-18(14)24-9-13/h4-5,7-10,16,28H,1,3,6H2,2H3
InChIKeyWSVNTZYSJQFUQA-UHFFFAOYSA-N
XLogP5.18
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)cyclobutyl]methanol
CID 172542089
(1R)-4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542351
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanol
CID 172542038
1,1,1-trifluoro-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol
CID 172542139
(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
(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
(1S)-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
CID 172542532
(2R)-1,1,1-trifluoro-3-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]propan-2-ol
CID 172542553
(S)-(3-methoxycyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542099
3-methoxy-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542071
4-methoxy-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]butan-2-ol
CID 172542535

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol?
The IUPAC name of 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol (CID 172582417) is 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol.
What is the SMILES notation for 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol?
The canonical SMILES for 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol is C=C(CCC(O)c1cc2ccc(-c3cnc4nn(C)cc4c3)nc2s1)C(F)(F)F.
What is the InChIKey of 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol?
The InChIKey is WSVNTZYSJQFUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-11(20(21,22)23)3-6-16(28)17-8-12-4-5-15(25-19(12)29-17)13-7-14-10-27(2)26-18(14)24-9-13/h4-5,7-10,16,28H,1,3,6H2,2H3.
What are the key properties of 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol?
1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol has a molecular weight of 418.44 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol is sourced from PubChem (CID 172582417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).