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

C21H18F2N4O — CID 172542168

IUPAC(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol
SMILESCn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)ccc4n3)cnc2n1
InChIInChI=1S/C21H18F2N4O/c1-27-11-15-7-14(10-24-20(15)26-27)18-4-2-12-6-13(3-5-17(12)25-18)19(28)16-8-21(22,23)9-16/h2-7,10-11,16,19,28H,8-9H2,1H3
InChIKeyLQRSMJLINSMJSO-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.26
Rot. Bonds3

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

(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol (PubChem CID 172542168) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol
PubChem CID172542168
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol
SMILESCn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)ccc4n3)cnc2n1
InChIInChI=1S/C21H18F2N4O/c1-27-11-15-7-14(10-24-20(15)26-27)18-4-2-12-6-13(3-5-17(12)25-18)19(28)16-8-21(22,23)9-16/h2-7,10-11,16,19,28H,8-9H2,1H3
InChIKeyLQRSMJLINSMJSO-UHFFFAOYSA-N
XLogP4.26
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.26
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
(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542521
(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
1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
CID 172542262
2-cyclobutyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine;methanol
CID 172582685
(S)-(3,3-difluorocyclobutyl)-[6-(2-propan-2-ylindazol-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542461
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
[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol
CID 172582722

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol?
The IUPAC name of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol (CID 172542168) is (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol?
The canonical SMILES for (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol is Cn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)ccc4n3)cnc2n1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol?
The InChIKey is LQRSMJLINSMJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-27-11-15-7-14(10-24-20(15)26-27)18-4-2-12-6-13(3-5-17(12)25-18)19(28)16-8-21(22,23)9-16/h2-7,10-11,16,19,28H,8-9H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol?
(3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol has a molecular weight of 380.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinolin-6-yl]methanol is sourced from PubChem (CID 172542168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).