4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C29H28ClF6N7O5 — CID 118159838

About 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118159838) has the molecular formula C29H28ClF6N7O5 and a molecular weight of 704.03 g/mol. Its IUPAC name is 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118159838
• Molecular Formula: C29H28ClF6N7O5
• Molecular Weight: 704.03 g/mol
• Exact Mass: 703.17
• IUPAC Name: 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nnc2ccc3c(cc(-c4ccn(C)n4)n3Cc3cc(Cl)cc(CN4CCOCC4)c3)n12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26ClN7O.2C2HF3O2/c1-17-27-28-25-4-3-22-24(33(17)25)14-23(21-5-6-30(2)29-21)32(22)16-19-11-18(12-20(26)13-19)15-31-7-9-34-10-8-31;2*3-2(4,5)1(6)7/h3-6,11-14H,7-10,15-16H2,1-2H3;2*(H,6,7)
• InChIKey: KGUJEPCXRYPHHM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 140.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.03
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 118159838) is 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is Cc1nnc2ccc3c(cc(-c4ccn(C)n4)n3Cc3cc(Cl)cc(CN4CCOCC4)c3)n12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KGUJEPCXRYPHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O.2C2HF3O2/c1-17-27-28-25-4-3-22-24(33(17)25)14-23(21-5-6-30(2)29-21)32(22)16-19-11-18(12-20(26)13-19)15-31-7-9-34-10-8-31;2*3-2(4,5)1(6)7/h3-6,11-14H,7-10,15-16H2,1-2H3;2*(H,6,7).

What are the key properties of 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 704.03 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118159838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).