3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol

C53H46F8N18O — CID 155376547

About 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol

3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol (PubChem CID 155376547) has the molecular formula C53H46F8N18O and a molecular weight of 1103.06 g/mol. Its IUPAC name is 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
• PubChem CID: 155376547
• Molecular Formula: C53H46F8N18O
• Molecular Weight: 1103.06 g/mol
• Exact Mass: 1102.40
• IUPAC Name: 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
• SMILES: Cc1cnc(Nc2cc(-c3nc(Nc4ccnn4CC(F)F)nc(-c4cc5n(c4)C[C@H](C)n4c-5nnc4C(F)(F)c4ccccc4F)c3C)nn2CCCO)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)c1ccccc1F
• InChI: InChI=1S/C53H46F8N18O/c1-27-21-62-50(66-43(27)31-18-38-46-69-71-48(78(46)28(2)22-74(38)24-31)52(58,59)33-10-5-7-12-35(33)54)65-42-20-37(73-76(42)16-9-17-80)45-30(4)44(67-51(68-45)64-41-14-15-63-77(41)26-40(56)57)32-19-39-47-70-72-49(79(47)29(3)23-75(39)25-32)53(60,61)34-11-6-8-13-36(34)55/h5-8,10-15,18-21,24-25,28-29,40,80H,9,16-17,22-23,26H2,1-4H3,(H,62,65,66)(H,64,67,68)/t28-,29-/m0/s1
• InChIKey: BWWYMAOVQSXCGG-VMPREFPWSA-N
• XLogP: 10.24
• TPSA: 202.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.06
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?

The IUPAC name of 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol (CID 155376547) is 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?

The canonical SMILES for 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol is Cc1cnc(Nc2cc(-c3nc(Nc4ccnn4CC(F)F)nc(-c4cc5n(c4)C[C@H](C)n4c-5nnc4C(F)(F)c4ccccc4F)c3C)nn2CCCO)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)c1ccccc1F.

What is the InChIKey of 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?

The InChIKey is BWWYMAOVQSXCGG-VMPREFPWSA-N. The full InChI is InChI=1S/C53H46F8N18O/c1-27-21-62-50(66-43(27)31-18-38-46-69-71-48(78(46)28(2)22-74(38)24-31)52(58,59)33-10-5-7-12-35(33)54)65-42-20-37(73-76(42)16-9-17-80)45-30(4)44(67-51(68-45)64-41-14-15-63-77(41)26-40(56)57)32-19-39-47-70-72-49(79(47)29(3)23-75(39)25-32)53(60,61)34-11-6-8-13-36(34)55/h5-8,10-15,18-21,24-25,28-29,40,80H,9,16-17,22-23,26H2,1-4H3,(H,62,65,66)(H,64,67,68)/t28-,29-/m0/s1.

What are the key properties of 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol?

3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol has a molecular weight of 1103.06 g/mol, XLogP of 10.24, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 155376547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).