2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C44H53F2N9O2S — CID 156515702

About 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515702) has the molecular formula C44H53F2N9O2S and a molecular weight of 810.03 g/mol. Its IUPAC name is 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156515702
• Molecular Formula: C44H53F2N9O2S
• Molecular Weight: 810.03 g/mol
• Exact Mass: 809.40
• IUPAC Name: 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2ccc(-c3ccc(N4CCN(C(=O)CC5(F)CCN(C6CCCCCCCC6)CC5)CC4)cc3)c(F)c2n1
• InChI: InChI=1S/C44H53F2N9O2S/c45-38-35(16-13-32-29-55(50-39(32)38)41(42(57)49-43-47-19-27-58-43)40-36-10-7-20-54(36)30-48-40)31-11-14-34(15-12-31)52-23-25-53(26-24-52)37(56)28-44(46)17-21-51(22-18-44)33-8-5-3-1-2-4-6-9-33/h11-16,19,27,29-30,33,41H,1-10,17-18,20-26,28H2,(H,47,49,57)
• InChIKey: RJQCOQUHICYRPA-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 104.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.03
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 156515702) is 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2ccc(-c3ccc(N4CCN(C(=O)CC5(F)CCN(C6CCCCCCCC6)CC5)CC4)cc3)c(F)c2n1.

What is the InChIKey of 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is RJQCOQUHICYRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F2N9O2S/c45-38-35(16-13-32-29-55(50-39(32)38)41(42(57)49-43-47-19-27-58-43)40-36-10-7-20-54(36)30-48-40)31-11-14-34(15-12-31)52-23-25-53(26-24-52)37(56)28-44(46)17-21-51(22-18-44)33-8-5-3-1-2-4-6-9-33/h11-16,19,27,29-30,33,41H,1-10,17-18,20-26,28H2,(H,47,49,57).

What are the key properties of 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 810.03 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[4-[2-(1-cyclononyl-4-fluoropiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).