N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

C24H25F2N5O — CID 167503216

IUPACN-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-c3cn[nH]c3)ccc1-2)C1CC2CC(F)(F)C(C1)N2C
InChIInChI=1S/C24H25F2N5O/c1-30-18-8-17(9-21(30)24(25,26)10-18)31(2)22-6-5-20-19-4-3-14(16-11-27-28-12-16)7-15(19)13-32-23(20)29-22/h3-7,11-12,17-18,21H,8-10,13H2,1-2H3,(H,27,28)
InChIKeyARSAGNJWMDQEEL-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.34
Rot. Bonds3

About N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503216) has the molecular formula C24H25F2N5O and a molecular weight of 437.49 g/mol. Its IUPAC name is N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503216
Molecular FormulaC24H25F2N5O
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC NameN-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-c3cn[nH]c3)ccc1-2)C1CC2CC(F)(F)C(C1)N2C
InChIInChI=1S/C24H25F2N5O/c1-30-18-8-17(9-21(30)24(25,26)10-18)31(2)22-6-5-20-19-4-3-14(16-11-27-28-12-16)7-15(19)13-32-23(20)29-22/h3-7,11-12,17-18,21H,8-10,13H2,1-2H3,(H,27,28)
InChIKeyARSAGNJWMDQEEL-UHFFFAOYSA-N
XLogP4.34
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503216) is N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is CN(c1ccc2c(n1)OCc1cc(-c3cn[nH]c3)ccc1-2)C1CC2CC(F)(F)C(C1)N2C.
What is the InChIKey of N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is ARSAGNJWMDQEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O/c1-30-18-8-17(9-21(30)24(25,26)10-18)31(2)22-6-5-20-19-4-3-14(16-11-27-28-12-16)7-15(19)13-32-23(20)29-22/h3-7,11-12,17-18,21H,8-10,13H2,1-2H3,(H,27,28).
What are the key properties of N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 437.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).