N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

C22H19F2N5O — CID 167503173

IUPACN-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESFC1(F)CC2C=C(Nc3ccc4c(n3)OCc3cc(-c5cn[nH]c5)ccc3-4)CC1N2
InChIInChI=1S/C22H19F2N5O/c23-22(24)8-16-6-15(7-19(22)27-16)28-20-4-3-18-17-2-1-12(14-9-25-26-10-14)5-13(17)11-30-21(18)29-20/h1-6,9-10,16,19,27H,7-8,11H2,(H,25,26)(H,28,29)
InChIKeyYFSOWGQAZHLADB-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.10
Rot. Bonds3

About N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine

N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503173) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 g/mol. Its IUPAC name is N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503173
Molecular FormulaC22H19F2N5O
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC NameN-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESFC1(F)CC2C=C(Nc3ccc4c(n3)OCc3cc(-c5cn[nH]c5)ccc3-4)CC1N2
InChIInChI=1S/C22H19F2N5O/c23-22(24)8-16-6-15(7-19(22)27-16)28-20-4-3-18-17-2-1-12(14-9-25-26-10-14)5-13(17)11-30-21(18)29-20/h1-6,9-10,16,19,27H,7-8,11H2,(H,25,26)(H,28,29)
InChIKeyYFSOWGQAZHLADB-UHFFFAOYSA-N
XLogP4.10
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Related Compounds

N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
CID 58082646
6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine
CID 90005598
3-[[5-[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-methyl-3-pyridinyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 139354869
1-[(3-Fluoro-2-methylphenyl)methyl]-3-(8-oxa-4,5,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-11-yl)imidazolidin-2-one
CID 139463203
1-[(4-Fluoro-2-methylphenyl)methyl]-3-(8-oxa-4,5,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-11-yl)imidazolidin-2-one
CID 139463204
1-[(2-Fluoro-5-methylphenyl)methyl]-3-(8-oxa-4,5,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-11-yl)imidazolidin-2-one
CID 139463229
1-[(4-Fluoro-3-methylphenyl)methyl]-3-(8-oxa-4,5,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaen-11-yl)imidazolidin-2-one
CID 139463230
N-[7-fluoro-6-(4-fluoro-5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine
CID 166707915
N-[7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl]-6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine
CID 166707934
9-fluoro-N-methyl-8-(1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine
CID 167502907
N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-10-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
CID 167502940
N-(8-azabicyclo[3.2.1]octan-3-yl)-10-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
CID 167502972

Frequently Asked Questions

What is the IUPAC name of N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503173) is N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is FC1(F)CC2C=C(Nc3ccc4c(n3)OCc3cc(-c5cn[nH]c5)ccc3-4)CC1N2.
What is the InChIKey of N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is YFSOWGQAZHLADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O/c23-22(24)8-16-6-15(7-19(22)27-16)28-20-4-3-18-17-2-1-12(14-9-25-26-10-14)5-13(17)11-30-21(18)29-20/h1-6,9-10,16,19,27H,7-8,11H2,(H,25,26)(H,28,29).
What are the key properties of N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 407.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-difluoro-8-azabicyclo[3.2.1]oct-2-en-3-yl)-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).