2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C49H52FN13O5S — CID 156515632

About 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515632) has the molecular formula C49H52FN13O5S and a molecular weight of 954.11 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-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-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156515632
• Molecular Formula: C49H52FN13O5S
• Molecular Weight: 954.11 g/mol
• Exact Mass: 953.39
• IUPAC Name: 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(N3CCCC(N)(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C49H52FN13O5S/c1-57-39-26-33(9-10-34(39)44(56-57)62-17-11-40(64)54-48(62)68)58-16-3-12-49(51,13-18-58)27-41(65)60-21-19-59(20-22-60)32-7-5-30(6-8-32)31-24-35-36(37(50)25-31)28-63(46(35)67)43(45(66)55-47-52-14-23-69-47)42-38-4-2-15-61(38)29-53-42/h5-10,14,23-26,29,43H,2-4,11-13,15-22,27-28,51H2,1H3,(H,52,55,66)(H,54,64,68)
• InChIKey: RSOBBGUKRNZYIW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 200.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.11
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-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-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 156515632) is 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-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-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-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-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(N3CCCC(N)(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)cc21.

What is the InChIKey of 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is RSOBBGUKRNZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52FN13O5S/c1-57-39-26-33(9-10-34(39)44(56-57)62-17-11-40(64)54-48(62)68)58-16-3-12-49(51,13-18-58)27-41(65)60-21-19-59(20-22-60)32-7-5-30(6-8-32)31-24-35-36(37(50)25-31)28-63(46(35)67)43(45(66)55-47-52-14-23-69-47)42-38-4-2-15-61(38)29-53-42/h5-10,14,23-26,29,43H,2-4,11-13,15-22,27-28,51H2,1H3,(H,52,55,66)(H,54,64,68).

What are the key properties of 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-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 954.11 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[4-amino-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]azepan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-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 156515632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).