(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol

C21H20F2N6O — CID 134297313

IUPAC(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol
SMILESOC(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1
InChIInChI=1S/C21H20F2N6O/c22-21(23)7-2-10-29(12-21)20(30)17-15-5-4-14(11-13(15)6-9-25-17)26-19-18-16(27-28-19)3-1-8-24-18/h1,3-6,8-9,11,20,30H,2,7,10,12H2,(H2,26,27,28)
InChIKeyILNVMXICDRPLKQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.97
Rot. Bonds4

About (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol

(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol (PubChem CID 134297313) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol
PubChem CID134297313
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol
SMILESOC(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1
InChIInChI=1S/C21H20F2N6O/c22-21(23)7-2-10-29(12-21)20(30)17-15-5-4-14(11-13(15)6-9-25-17)26-19-18-16(27-28-19)3-1-8-24-18/h1,3-6,8-9,11,20,30H,2,7,10,12H2,(H2,26,27,28)
InChIKeyILNVMXICDRPLKQ-UHFFFAOYSA-N
XLogP3.97
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol?
The IUPAC name of (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol (CID 134297313) is (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol.
What is the SMILES notation for (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol?
The canonical SMILES for (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol is OC(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol?
The InChIKey is ILNVMXICDRPLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-21(23)7-2-10-29(12-21)20(30)17-15-5-4-14(11-13(15)6-9-25-17)26-19-18-16(27-28-19)3-1-8-24-18/h1,3-6,8-9,11,20,30H,2,7,10,12H2,(H2,26,27,28).
What are the key properties of (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol?
(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol has a molecular weight of 410.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanol is sourced from PubChem (CID 134297313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).