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

C21H18F2N6O — CID 134294211

IUPAC(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESO=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1
InChIInChI=1S/C21H18F2N6O/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/h1,3-6,8-9,11H,2,7,10,12H2,(H2,26,27,28)
InChIKeyMWBKGCPUBXFFLH-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.12
Rot. Bonds3

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

(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (PubChem CID 134294211) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
PubChem CID134294211
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name(3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESO=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCCC(F)(F)C1
InChIInChI=1S/C21H18F2N6O/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/h1,3-6,8-9,11H,2,7,10,12H2,(H2,26,27,28)
InChIKeyMWBKGCPUBXFFLH-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 (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The IUPAC name of (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (CID 134294211) is (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.
What is the SMILES notation for (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The canonical SMILES for (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is O=C(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]methanone?
The InChIKey is MWBKGCPUBXFFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/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/h1,3-6,8-9,11H,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]methanone?
(3,3-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 (3,3-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is sourced from PubChem (CID 134294211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).