4-[5-[(3-chloro-4-fluorophenyl)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

C24H19ClFN7O — CID 118146404

IUPAC4-[5-[(3-chloro-4-fluorophenyl)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
SMILESCn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)c(Cl)c2)CO3)ccn1
InChIInChI=1S/C24H19ClFN7O/c1-32-21(5-7-28-32)29-20-10-15(4-6-27-20)16-11-22-30-31-24-17(13-34-23(12-16)33(22)24)8-14-2-3-19(26)18(25)9-14/h2-7,9-12,17H,8,13H2,1H3,(H,27,29)
InChIKeyFYADUHPIKKDIKA-UHFFFAOYSA-N
MW475.92 g/mol
LogP4.78
Rot. Bonds5

About 4-[5-[(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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 118146404) has the molecular formula C24H19ClFN7O and a molecular weight of 475.92 g/mol. Its IUPAC name is 4-[5-[(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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 CID118146404
Molecular FormulaC24H19ClFN7O
Molecular Weight475.92 g/mol
Exact Mass475.13
IUPAC Name4-[5-[(3-chloro-4-fluorophenyl)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
SMILESCn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)c(Cl)c2)CO3)ccn1
InChIInChI=1S/C24H19ClFN7O/c1-32-21(5-7-28-32)29-20-10-15(4-6-27-20)16-11-22-30-31-24-17(13-34-23(12-16)33(22)24)8-14-2-3-19(26)18(25)9-14/h2-7,9-12,17H,8,13H2,1H3,(H,27,29)
InChIKeyFYADUHPIKKDIKA-UHFFFAOYSA-N
XLogP4.78
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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 118146404) is 4-[5-[(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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 Cn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cc2ccc(F)c(Cl)c2)CO3)ccn1.
What is the InChIKey of 4-[5-[(3-chloro-4-fluorophenyl)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 FYADUHPIKKDIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN7O/c1-32-21(5-7-28-32)29-20-10-15(4-6-27-20)16-11-22-30-31-24-17(13-34-23(12-16)33(22)24)8-14-2-3-19(26)18(25)9-14/h2-7,9-12,17H,8,13H2,1H3,(H,27,29).
What are the key properties of 4-[5-[(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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 475.92 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chloro-4-fluorophenyl)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 118146404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).