N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C18H18FN5O — CID 120881146

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)c2c(C)[nH]nc2n1
InChIInChI=1S/C18H18FN5O/c1-9-7-13(15-10(2)23-24-17(15)21-9)18(25)22-14-4-3-11-8-20-6-5-12(11)16(14)19/h3-4,7,20H,5-6,8H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyCBKRBWKCYGDGLK-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.61
Rot. Bonds2

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 120881146) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID120881146
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)c2c(C)[nH]nc2n1
InChIInChI=1S/C18H18FN5O/c1-9-7-13(15-10(2)23-24-17(15)21-9)18(25)22-14-4-3-11-8-20-6-5-12(11)16(14)19/h3-4,7,20H,5-6,8H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyCBKRBWKCYGDGLK-UHFFFAOYSA-N
XLogP2.61
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 120881146) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)c2c(C)[nH]nc2n1.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is CBKRBWKCYGDGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-9-7-13(15-10(2)23-24-17(15)21-9)18(25)22-14-4-3-11-8-20-6-5-12(11)16(14)19/h3-4,7,20H,5-6,8H2,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 120881146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).