4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C25H22FN7O2 — CID 118146082

IUPAC4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCOc1ccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)c4)cc4nnc2n34)cc1F
InChIInChI=1S/C25H22FN7O2/c1-32-22(6-8-28-32)29-21-11-16(5-7-27-21)17-12-23-30-31-25-18(14-35-24(13-17)33(23)25)9-15-3-4-20(34-2)19(26)10-15/h3-8,10-13,18H,9,14H2,1-2H3,(H,27,29)
InChIKeyYALKVBDBNYJVTM-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.13
Rot. Bonds6

About 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine

4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 118146082) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID118146082
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCOc1ccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)c4)cc4nnc2n34)cc1F
InChIInChI=1S/C25H22FN7O2/c1-32-22(6-8-28-32)29-21-11-16(5-7-27-21)17-12-23-30-31-25-18(14-35-24(13-17)33(23)25)9-15-3-4-20(34-2)19(26)10-15/h3-8,10-13,18H,9,14H2,1-2H3,(H,27,29)
InChIKeyYALKVBDBNYJVTM-UHFFFAOYSA-N
XLogP4.13
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 118146082) is 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is COc1ccc(CC2COc3cc(-c4ccnc(Nc5ccnn5C)c4)cc4nnc2n34)cc1F.
What is the InChIKey of 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is YALKVBDBNYJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-32-22(6-8-28-32)29-21-11-16(5-7-27-21)17-12-23-30-31-25-18(14-35-24(13-17)33(23)25)9-15-3-4-20(34-2)19(26)10-15/h3-8,10-13,18H,9,14H2,1-2H3,(H,27,29).
What are the key properties of 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 471.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 118146082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).