4-[(5R)-5-[(4-chlorophenyl)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

C24H20ClN7O — CID 91801220

IUPAC4-[(5R)-5-[(4-chlorophenyl)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@@H](Cc2ccc(Cl)cc2)CO3)ccn1
InChIInChI=1S/C24H20ClN7O/c1-31-21(7-9-27-31)28-20-11-16(6-8-26-20)17-12-22-29-30-24-18(14-33-23(13-17)32(22)24)10-15-2-4-19(25)5-3-15/h2-9,11-13,18H,10,14H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyYFRPAPDHMLGJMO-SFHVURJKSA-N
MW457.93 g/mol
LogP4.64
Rot. Bonds5

About 4-[(5R)-5-[(4-chlorophenyl)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-[(5R)-5-[(4-chlorophenyl)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 91801220) has the molecular formula C24H20ClN7O and a molecular weight of 457.93 g/mol. Its IUPAC name is 4-[(5R)-5-[(4-chlorophenyl)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-[(5R)-5-[(4-chlorophenyl)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 CID91801220
Molecular FormulaC24H20ClN7O
Molecular Weight457.93 g/mol
Exact Mass457.14
IUPAC Name4-[(5R)-5-[(4-chlorophenyl)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@@H](Cc2ccc(Cl)cc2)CO3)ccn1
InChIInChI=1S/C24H20ClN7O/c1-31-21(7-9-27-31)28-20-11-16(6-8-26-20)17-12-22-29-30-24-18(14-33-23(13-17)32(22)24)10-15-2-4-19(25)5-3-15/h2-9,11-13,18H,10,14H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyYFRPAPDHMLGJMO-SFHVURJKSA-N
XLogP4.64
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(5R)-5-[(4-chlorophenyl)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-[(5R)-5-[(4-chlorophenyl)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-[(5R)-5-[(4-chlorophenyl)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 91801220) is 4-[(5R)-5-[(4-chlorophenyl)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-[(5R)-5-[(4-chlorophenyl)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-[(5R)-5-[(4-chlorophenyl)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@@H](Cc2ccc(Cl)cc2)CO3)ccn1.
What is the InChIKey of 4-[(5R)-5-[(4-chlorophenyl)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 YFRPAPDHMLGJMO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20ClN7O/c1-31-21(7-9-27-31)28-20-11-16(6-8-26-20)17-12-22-29-30-24-18(14-33-23(13-17)32(22)24)10-15-2-4-19(25)5-3-15/h2-9,11-13,18H,10,14H2,1H3,(H,26,28)/t18-/m0/s1.
What are the key properties of 4-[(5R)-5-[(4-chlorophenyl)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-[(5R)-5-[(4-chlorophenyl)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 457.93 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5-[(4-chlorophenyl)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 91801220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).