9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

C30H38FN5O2 — CID 172537103

IUPAC9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)c(F)cc1-2)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C30H38FN5O2/c1-29(2)14-21(15-30(3,4)34-29)35(5)26-10-9-22-23-13-25(31)24(12-19(23)18-38-28(22)33-26)20-16-32-36(17-20)27-8-6-7-11-37-27/h9-10,12-13,16-17,21,27,34H,6-8,11,14-15,18H2,1-5H3
InChIKeyKKCMUMQYSYCGPD-UHFFFAOYSA-N
MW519.67 g/mol
LogP6.09
Rot. Bonds4

About 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 172537103) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID172537103
Molecular FormulaC30H38FN5O2
Molecular Weight519.67 g/mol
Exact Mass519.30
IUPAC Name9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCN(c1ccc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)c(F)cc1-2)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C30H38FN5O2/c1-29(2)14-21(15-30(3,4)34-29)35(5)26-10-9-22-23-13-25(31)24(12-19(23)18-38-28(22)33-26)20-16-32-36(17-20)27-8-6-7-11-37-27/h9-10,12-13,16-17,21,27,34H,6-8,11,14-15,18H2,1-5H3
InChIKeyKKCMUMQYSYCGPD-UHFFFAOYSA-N
XLogP6.09
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Related Compounds

1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 135342886
1-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 135343302
US9533987, example 50
CID 135120934
1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 146464693
US12421228, Example 17
CID 155235127
US12421228, Example 20
CID 155235129
US12421228, Example 50
CID 155235190
US12421228, Example 54
CID 155235222
US12421228, Example 21
CID 155235318
US12421228, Example 42
CID 155235326
US12421228, Example 19
CID 155235423
US12421228, Example 5
CID 155239848

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 172537103) is 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is CN(c1ccc2c(n1)OCc1cc(-c3cnn(C4CCCCO4)c3)c(F)cc1-2)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is KKCMUMQYSYCGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O2/c1-29(2)14-21(15-30(3,4)34-29)35(5)26-10-9-22-23-13-25(31)24(12-19(23)18-38-28(22)33-26)20-16-32-36(17-20)27-8-6-7-11-37-27/h9-10,12-13,16-17,21,27,34H,6-8,11,14-15,18H2,1-5H3.
What are the key properties of 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 519.67 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 172537103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).