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

C21H18F2N6O — CID 134297200

IUPAC(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESO=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1
InChIInChI=1S/C21H18F2N6O/c22-21(23)6-10-29(11-7-21)20(30)17-15-4-3-14(12-13(15)5-9-25-17)26-19-18-16(27-28-19)2-1-8-24-18/h1-5,8-9,12H,6-7,10-11H2,(H2,26,27,28)
InChIKeyOCWMKWZIXXGYKN-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.12
Rot. Bonds3

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

(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (PubChem CID 134297200) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
PubChem CID134297200
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESO=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1
InChIInChI=1S/C21H18F2N6O/c22-21(23)6-10-29(11-7-21)20(30)17-15-4-3-14(12-13(15)5-9-25-17)26-19-18-16(27-28-19)2-1-8-24-18/h1-5,8-9,12H,6-7,10-11H2,(H2,26,27,28)
InChIKeyOCWMKWZIXXGYKN-UHFFFAOYSA-N
XLogP4.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (CID 134297200) is (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The InChIKey is OCWMKWZIXXGYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c22-21(23)6-10-29(11-7-21)20(30)17-15-4-3-14(12-13(15)5-9-25-17)26-19-18-16(27-28-19)2-1-8-24-18/h1-5,8-9,12H,6-7,10-11H2,(H2,26,27,28).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone has a molecular weight of 408.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is sourced from PubChem (CID 134297200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).