4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C24H22F3N9O — CID 155376357

IUPAC4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCc1cc(C(F)(F)c2nnc3n2[C@@H](CF)Cn2cc(-c4cc(Nc5ccnn5C)ncc4C)cc2-3)on1
InChIInChI=1S/C24H22F3N9O/c1-13-10-28-20(30-21-4-5-29-34(21)3)8-17(13)15-7-18-22-31-32-23(24(26,27)19-6-14(2)33-37-19)36(22)16(9-25)12-35(18)11-15/h4-8,10-11,16H,9,12H2,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyLHYBJEBRHPWHLN-INIZCTEOSA-N
MW509.50 g/mol
LogP4.55
Rot. Bonds6

About 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine

4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 155376357) has the molecular formula C24H22F3N9O and a molecular weight of 509.50 g/mol. Its IUPAC name is 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID155376357
Molecular FormulaC24H22F3N9O
Molecular Weight509.50 g/mol
Exact Mass509.19
IUPAC Name4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCc1cc(C(F)(F)c2nnc3n2[C@@H](CF)Cn2cc(-c4cc(Nc5ccnn5C)ncc4C)cc2-3)on1
InChIInChI=1S/C24H22F3N9O/c1-13-10-28-20(30-21-4-5-29-34(21)3)8-17(13)15-7-18-22-31-32-23(24(26,27)19-6-14(2)33-37-19)36(22)16(9-25)12-35(18)11-15/h4-8,10-11,16H,9,12H2,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyLHYBJEBRHPWHLN-INIZCTEOSA-N
XLogP4.55
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 155376357) is 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine is Cc1cc(C(F)(F)c2nnc3n2[C@@H](CF)Cn2cc(-c4cc(Nc5ccnn5C)ncc4C)cc2-3)on1.
What is the InChIKey of 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is LHYBJEBRHPWHLN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22F3N9O/c1-13-10-28-20(30-21-4-5-29-34(21)3)8-17(13)15-7-18-22-31-32-23(24(26,27)19-6-14(2)33-37-19)36(22)16(9-25)12-35(18)11-15/h4-8,10-11,16H,9,12H2,1-3H3,(H,28,30)/t16-/m0/s1.
What are the key properties of 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 509.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-5-[difluoro-(3-methyl-1,2-oxazol-5-yl)methyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 155376357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).