5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine

C51H36F2N12S2 — CID 145036708

About 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 145036708) has the molecular formula C51H36F2N12S2 and a molecular weight of 919.06 g/mol. Its IUPAC name is 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine
• PubChem CID: 145036708
• Molecular Formula: C51H36F2N12S2
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.26
• IUPAC Name: 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine
• SMILES: CN(C)c1cncc(-c2ccc3c(c2)c(-c2nc4c([nH]2)CC=CC=C4c2cc(-c4cc(-c5cccnc5)cc5c(-c6nc7c([nH]6)C6NC6=CC=C7c6ccc(F)s6)n[nH]c45)c(F)s2)nn3C)c1
• InChI: InChI=1S/C51H36F2N12S2/c1-64(2)29-17-28(23-55-24-29)25-10-13-38-34(18-25)46(63-65(38)3)51-57-36-9-5-4-8-30(43(36)58-51)40-21-33(49(53)67-40)32-19-27(26-7-6-16-54-22-26)20-35-42(32)61-62-45(35)50-59-44-31(39-14-15-41(52)66-39)11-12-37-47(56-37)48(44)60-50/h4-8,10-24,47,56H,9H2,1-3H3,(H,57,58)(H,59,60)(H,61,62)
• InChIKey: DUUVUCRCQQTYIL-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 154.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine?

The IUPAC name of 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine (CID 145036708) is 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine?

The canonical SMILES for 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)c1cncc(-c2ccc3c(c2)c(-c2nc4c([nH]2)CC=CC=C4c2cc(-c4cc(-c5cccnc5)cc5c(-c6nc7c([nH]6)C6NC6=CC=C7c6ccc(F)s6)n[nH]c45)c(F)s2)nn3C)c1.

What is the InChIKey of 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine?

The InChIKey is DUUVUCRCQQTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F2N12S2/c1-64(2)29-17-28(23-55-24-29)25-10-13-38-34(18-25)46(63-65(38)3)51-57-36-9-5-4-8-30(43(36)58-51)40-21-33(49(53)67-40)32-19-27(26-7-6-16-54-22-26)20-35-42(32)61-62-45(35)50-59-44-31(39-14-15-41(52)66-39)11-12-37-47(56-37)48(44)60-50/h4-8,10-24,47,56H,9H2,1-3H3,(H,57,58)(H,59,60)(H,61,62).

What are the key properties of 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine?

5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 919.06 g/mol, XLogP of 11.01, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[5-fluoro-4-[3-[7-(5-fluorothiophen-2-yl)-3,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-10-yl]-5-pyridin-3-yl-1H-indazol-7-yl]thiophen-2-yl]-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1-methylindazol-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 145036708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).