4-[(7R)-5-[difluoro-(2-fluorophenyl)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

C26H22F4N8 — CID 165375774

About 4-[(7R)-5-[difluoro-(2-fluorophenyl)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-(2-fluorophenyl)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 165375774) has the molecular formula C26H22F4N8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 4-[(7R)-5-[difluoro-(2-fluorophenyl)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 Name: 4-[(7R)-5-[difluoro-(2-fluorophenyl)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: 165375774
• Molecular Formula: C26H22F4N8
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.19
• IUPAC Name: 4-[(7R)-5-[difluoro-(2-fluorophenyl)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
• SMILES: Cc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)C[C@H](CF)n1c-2nnc1C(F)(F)c1ccccc1F
• InChI: InChI=1S/C26H22F4N8/c1-15-12-31-22(33-23-7-8-32-36(23)2)10-18(15)16-9-21-24-34-35-25(38(24)17(11-27)14-37(21)13-16)26(29,30)19-5-3-4-6-20(19)28/h3-10,12-13,17H,11,14H2,1-2H3,(H,31,33)/t17-/m0/s1
• InChIKey: QLHYKAOZZJJZQQ-KRWDZBQOSA-N
• XLogP: 5.40
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-5-[difluoro-(2-fluorophenyl)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-(2-fluorophenyl)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 165375774) is 4-[(7R)-5-[difluoro-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)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 Cc1cnc(Nc2ccnn2C)cc1-c1cc2n(c1)C[C@H](CF)n1c-2nnc1C(F)(F)c1ccccc1F.

What is the InChIKey of 4-[(7R)-5-[difluoro-(2-fluorophenyl)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 QLHYKAOZZJJZQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22F4N8/c1-15-12-31-22(33-23-7-8-32-36(23)2)10-18(15)16-9-21-24-34-35-25(38(24)17(11-27)14-37(21)13-16)26(29,30)19-5-3-4-6-20(19)28/h3-10,12-13,17H,11,14H2,1-2H3,(H,31,33)/t17-/m0/s1.

What are the key properties of 4-[(7R)-5-[difluoro-(2-fluorophenyl)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-(2-fluorophenyl)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 522.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-5-[difluoro-(2-fluorophenyl)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 165375774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).