N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine

C50H41F6N19S — CID 155376310

About N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine

N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 155376310) has the molecular formula C50H41F6N19S and a molecular weight of 1054.07 g/mol. Its IUPAC name is N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 155376310
• Molecular Formula: C50H41F6N19S
• Molecular Weight: 1054.07 g/mol
• Exact Mass: 1053.34
• IUPAC Name: N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine
• SMILES: Cc1cnc(NC2CCc3nc(-c4nc(Nc5nncs5)nc(-c5cc6n(c5)C[C@H](C)n5c-6nnc5C(F)(F)c5ccccc5F)c4C)nn3C2)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)c1ccccc1F
• InChI: InChI=1S/C50H41F6N19S/c1-24-17-57-46(61-38(24)28-15-35-42-65-67-44(74(42)25(2)18-71(35)20-28)49(53,54)31-9-5-7-11-33(31)51)59-30-13-14-37-60-41(70-73(37)22-30)40-27(4)39(62-47(63-40)64-48-69-58-23-76-48)29-16-36-43-66-68-45(75(43)26(3)19-72(36)21-29)50(55,56)32-10-6-8-12-34(32)52/h5-12,15-17,20-21,23,25-26,30H,13-14,18-19,22H2,1-4H3,(H,57,59,61)(H,62,63,64,69)/t25-,26-,30?/m0/s1
• InChIKey: LJNZABIOWNXEMJ-VSIHYXFCSA-N
• XLogP: 9.33
• TPSA: 203.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.07
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine (CID 155376310) is N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine is Cc1cnc(NC2CCc3nc(-c4nc(Nc5nncs5)nc(-c5cc6n(c5)C[C@H](C)n5c-6nnc5C(F)(F)c5ccccc5F)c4C)nn3C2)nc1-c1cc2n(c1)C[C@H](C)n1c-2nnc1C(F)(F)c1ccccc1F.

What is the InChIKey of N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine?

The InChIKey is LJNZABIOWNXEMJ-VSIHYXFCSA-N. The full InChI is InChI=1S/C50H41F6N19S/c1-24-17-57-46(61-38(24)28-15-35-42-65-67-44(74(42)25(2)18-71(35)20-28)49(53,54)31-9-5-7-11-33(31)51)59-30-13-14-37-60-41(70-73(37)22-30)40-27(4)39(62-47(63-40)64-48-69-58-23-76-48)29-16-36-43-66-68-45(75(43)26(3)19-72(36)21-29)50(55,56)32-10-6-8-12-34(32)52/h5-12,15-17,20-21,23,25-26,30H,13-14,18-19,22H2,1-4H3,(H,57,59,61)(H,62,63,64,69)/t25-,26-,30?/m0/s1.

What are the key properties of N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine?

N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 1054.07 g/mol, XLogP of 9.33, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-6-[6-[[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]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-5-methylpyrimidin-2-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 155376310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).