4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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

C27H25F3N8O — CID 155376282

IUPAC4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3C)cc2-c2nnc(C(F)(F)c3ccccc3F)n21
InChIInChI=1S/C27H25F3N8O/c1-16-12-31-23(33-24-8-9-32-36(24)2)11-19(16)17-10-22-25-34-35-26(27(29,30)20-6-4-5-7-21(20)28)38(25)18(15-39-3)14-37(22)13-17/h4-13,18H,14-15H2,1-3H3,(H,31,33)/t18-/m1/s1
InChIKeyJBRBMCMOSGUJLV-GOSISDBHSA-N
MW534.55 g/mol
LogP5.07
Rot. Bonds7

About 4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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 155376282) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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 CID155376282
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3C)cc2-c2nnc(C(F)(F)c3ccccc3F)n21
InChIInChI=1S/C27H25F3N8O/c1-16-12-31-23(33-24-8-9-32-36(24)2)11-19(16)17-10-22-25-34-35-26(27(29,30)20-6-4-5-7-21(20)28)38(25)18(15-39-3)14-37(22)13-17/h4-13,18H,14-15H2,1-3H3,(H,31,33)/t18-/m1/s1
InChIKeyJBRBMCMOSGUJLV-GOSISDBHSA-N
XLogP5.07
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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 155376282) is 4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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 COC[C@H]1Cn2cc(-c3cc(Nc4ccnn4C)ncc3C)cc2-c2nnc(C(F)(F)c3ccccc3F)n21.
What is the InChIKey of 4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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 JBRBMCMOSGUJLV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-16-12-31-23(33-24-8-9-32-36(24)2)11-19(16)17-10-22-25-34-35-26(27(29,30)20-6-4-5-7-21(20)28)38(25)18(15-39-3)14-37(22)13-17/h4-13,18H,14-15H2,1-3H3,(H,31,33)/t18-/m1/s1.
What are the key properties of 4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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 534.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-5-[difluoro-(2-fluorophenyl)methyl]-7-(methoxymethyl)-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 155376282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).