N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide

C22H21FN6O — CID 134294205

IUPACN-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(C)(F)C1
InChIInChI=1S/C22H21FN6O/c1-22(23)11-15(12-22)29(2)21(30)18-16-6-5-14(10-13(16)7-9-25-18)26-20-19-17(27-28-20)4-3-8-24-19/h3-10,15H,11-12H2,1-2H3,(H2,26,27,28)
InChIKeyXKZMSPIDNJUHFT-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.21
Rot. Bonds4

About N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide

N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide (PubChem CID 134294205) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
PubChem CID134294205
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC NameN-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(C)(F)C1
InChIInChI=1S/C22H21FN6O/c1-22(23)11-15(12-22)29(2)21(30)18-16-6-5-14(10-13(16)7-9-25-18)26-20-19-17(27-28-20)4-3-8-24-19/h3-10,15H,11-12H2,1-2H3,(H2,26,27,28)
InChIKeyXKZMSPIDNJUHFT-UHFFFAOYSA-N
XLogP4.21
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The IUPAC name of N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide (CID 134294205) is N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The canonical SMILES for N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide is CN(C(=O)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(C)(F)C1.
What is the InChIKey of N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The InChIKey is XKZMSPIDNJUHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-22(23)11-15(12-22)29(2)21(30)18-16-6-5-14(10-13(16)7-9-25-18)26-20-19-17(27-28-20)4-3-8-24-19/h3-10,15H,11-12H2,1-2H3,(H2,26,27,28).
What are the key properties of N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-3-methylcyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide is sourced from PubChem (CID 134294205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).