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

C21H18F2N6O — CID 134294228

IUPACN-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1
InChIInChI=1S/C21H18F2N6O/c1-29(14-10-21(22,23)11-14)20(30)17-15-5-4-13(9-12(15)6-8-25-17)26-19-18-16(27-28-19)3-2-7-24-18/h2-9,14H,10-11H2,1H3,(H2,26,27,28)
InChIKeyQFTLRMMSHCPEIW-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.12
Rot. Bonds4

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

N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide (PubChem CID 134294228) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
PubChem CID134294228
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC NameN-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1
InChIInChI=1S/C21H18F2N6O/c1-29(14-10-21(22,23)11-14)20(30)17-15-5-4-13(9-12(15)6-8-25-17)26-19-18-16(27-28-19)3-2-7-24-18/h2-9,14H,10-11H2,1H3,(H2,26,27,28)
InChIKeyQFTLRMMSHCPEIW-UHFFFAOYSA-N
XLogP4.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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 N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide (CID 134294228) is N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide is CN(C(=O)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The InChIKey is QFTLRMMSHCPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-29(14-10-21(22,23)11-14)20(30)17-15-5-4-13(9-12(15)6-8-25-17)26-19-18-16(27-28-19)3-2-7-24-18/h2-9,14H,10-11H2,1H3,(H2,26,27,28).
What are the key properties of N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinoline-1-carboxamide is sourced from PubChem (CID 134294228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).