4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide

C28H25FN6O2 — CID 67014260

IUPAC4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)cncc32)CC1
InChIInChI=1S/C28H25FN6O2/c29-25-20(12-8-16-9-13-23(33-26(16)25)37-19-4-2-1-3-5-19)27-24-21(30)14-32-15-22(24)35(34-27)18-10-6-17(7-11-18)28(31)36/h1-5,8-9,12-15,17-18H,6-7,10-11,30H2,(H2,31,36)
InChIKeyYHHOYZLJDMEYBD-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.38
Rot. Bonds5

About 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide

4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide (PubChem CID 67014260) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide
PubChem CID67014260
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC Name4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)cncc32)CC1
InChIInChI=1S/C28H25FN6O2/c29-25-20(12-8-16-9-13-23(33-26(16)25)37-19-4-2-1-3-5-19)27-24-21(30)14-32-15-22(24)35(34-27)18-10-6-17(7-11-18)28(31)36/h1-5,8-9,12-15,17-18H,6-7,10-11,30H2,(H2,31,36)
InChIKeyYHHOYZLJDMEYBD-UHFFFAOYSA-N
XLogP5.38
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide (CID 67014260) is 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)cncc32)CC1.
What is the InChIKey of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is YHHOYZLJDMEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c29-25-20(12-8-16-9-13-23(33-26(16)25)37-19-4-2-1-3-5-19)27-24-21(30)14-32-15-22(24)35(34-27)18-10-6-17(7-11-18)28(31)36/h1-5,8-9,12-15,17-18H,6-7,10-11,30H2,(H2,31,36).
What are the key properties of 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide?
4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-c]pyridin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 67014260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).