1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine

C19H15F3N6 — CID 166968644

IUPAC1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESFc1ccc2[nH]nc(Nc3ccc4c(NC5CC(F)(F)C5)nccc4c3)c2n1
InChIInChI=1S/C19H15F3N6/c20-15-4-3-14-16(26-15)18(28-27-14)24-11-1-2-13-10(7-11)5-6-23-17(13)25-12-8-19(21,22)9-12/h1-7,12H,8-9H2,(H,23,25)(H2,24,27,28)
InChIKeyPLFSIZZDXXBMRS-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.60
Rot. Bonds4

About 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine

1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (PubChem CID 166968644) has the molecular formula C19H15F3N6 and a molecular weight of 384.37 g/mol. Its IUPAC name is 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
PubChem CID166968644
Molecular FormulaC19H15F3N6
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESFc1ccc2[nH]nc(Nc3ccc4c(NC5CC(F)(F)C5)nccc4c3)c2n1
InChIInChI=1S/C19H15F3N6/c20-15-4-3-14-16(26-15)18(28-27-14)24-11-1-2-13-10(7-11)5-6-23-17(13)25-12-8-19(21,22)9-12/h1-7,12H,8-9H2,(H,23,25)(H2,24,27,28)
InChIKeyPLFSIZZDXXBMRS-UHFFFAOYSA-N
XLogP4.60
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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VU2957
CID 134191471
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CID 156022479
N-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-N'-(2-fluoro-5-methylphenyl)urea
CID 11494558
1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11495686
1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 11717763
6-[5-(2,6-difluorophenyl)-1H-indazol-3-yl]-N-piperidin-4-ylpyrazin-2-amine
CID 67959617
1-[6-[5-(2,6-difluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 67959736
N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)ethane-1,2-diamine
CID 71254199
1-[6-[3-(2-fluorophenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]piperidin-4-amine
CID 71254288
US10131663, Example 33
CID 134459061
N-((5-(3-(5-fluoro-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497849

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (CID 166968644) is 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is Fc1ccc2[nH]nc(Nc3ccc4c(NC5CC(F)(F)C5)nccc4c3)c2n1.
What is the InChIKey of 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The InChIKey is PLFSIZZDXXBMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6/c20-15-4-3-14-16(26-15)18(28-27-14)24-11-1-2-13-10(7-11)5-6-23-17(13)25-12-8-19(21,22)9-12/h1-7,12H,8-9H2,(H,23,25)(H2,24,27,28).
What are the key properties of 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine has a molecular weight of 384.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,3-difluorocyclobutyl)-6-N-(5-fluoro-1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 166968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).