N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

C21H26Cl2FN5O2 — CID 120883017

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCc1nc2c(c(C)c1CCC(=O)Nc1ccc3c(c1F)CCNC3)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C21H24FN5O2.2ClH/c1-11-14(12(2)24-20-18(11)21(29)26-27(20)3)5-7-17(28)25-16-6-4-13-10-23-9-8-15(13)19(16)22;;/h4,6,23H,5,7-10H2,1-3H3,(H,25,28)(H,26,29);2*1H
InChIKeyVSFTZSGBOYRXBO-UHFFFAOYSA-N
MW470.38 g/mol
LogP3.08
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (PubChem CID 120883017) has the molecular formula C21H26Cl2FN5O2 and a molecular weight of 470.38 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
PubChem CID120883017
Molecular FormulaC21H26Cl2FN5O2
Molecular Weight470.38 g/mol
Exact Mass469.14
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCc1nc2c(c(C)c1CCC(=O)Nc1ccc3c(c1F)CCNC3)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C21H24FN5O2.2ClH/c1-11-14(12(2)24-20-18(11)21(29)26-27(20)3)5-7-17(28)25-16-6-4-13-10-23-9-8-15(13)19(16)22;;/h4,6,23H,5,7-10H2,1-3H3,(H,25,28)(H,26,29);2*1H
InChIKeyVSFTZSGBOYRXBO-UHFFFAOYSA-N
XLogP3.08
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119440528
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride
CID 120884023
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 120884039
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyacetamide;hydrochloride
CID 120881617
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120882759
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120881289
N-[3-(methylamino)propyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119433515
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
3-[4-(difluoromethoxy)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120881866

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (CID 120883017) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is Cc1nc2c(c(C)c1CCC(=O)Nc1ccc3c(c1F)CCNC3)c(=O)[nH]n2C.Cl.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The InChIKey is VSFTZSGBOYRXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2.2ClH/c1-11-14(12(2)24-20-18(11)21(29)26-27(20)3)5-7-17(28)25-16-6-4-13-10-23-9-8-15(13)19(16)22;;/h4,6,23H,5,7-10H2,1-3H3,(H,25,28)(H,26,29);2*1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride has a molecular weight of 470.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 120883017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).