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

C48H48F2N12O5S — CID 156505835

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

2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505835) has the molecular formula C48H48F2N12O5S and a molecular weight of 943.05 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156505835
• Molecular Formula: C48H48F2N12O5S
• Molecular Weight: 943.05 g/mol
• Exact Mass: 942.36
• IUPAC Name: 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-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(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6C[C@@H](F)C8)C7)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C48H48F2N12O5S/c1-56-38-22-30(4-7-34(38)44(55-56)61-14-10-40(63)53-48(61)67)29-8-12-57(13-9-29)26-41(64)59-17-15-58(16-18-59)33-5-2-28(3-6-33)31-20-35-36(37(50)21-31)25-62(46(35)66)43(45(65)54-47-51-11-19-68-47)42-39-23-32(49)24-60(39)27-52-42/h2-7,11,19-22,27,29,32,43H,8-10,12-18,23-26H2,1H3,(H,51,54,65)(H,53,63,67)/t32-,43?/m1/s1
• InChIKey: NYZLRVGZNZZZIE-LKGQROSVSA-N
• XLogP: 5.24
• TPSA: 174.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.05
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505835) is 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-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(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6C[C@@H](F)C8)C7)cc5)CC4)CC3)cc21.

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

The InChIKey is NYZLRVGZNZZZIE-LKGQROSVSA-N. The full InChI is InChI=1S/C48H48F2N12O5S/c1-56-38-22-30(4-7-34(38)44(55-56)61-14-10-40(63)53-48(61)67)29-8-12-57(13-9-29)26-41(64)59-17-15-58(16-18-59)33-5-2-28(3-6-33)31-20-35-36(37(50)21-31)25-62(46(35)66)43(45(65)54-47-51-11-19-68-47)42-39-23-32(49)24-60(39)27-52-42/h2-7,11,19-22,27,29,32,43H,8-10,12-18,23-26H2,1H3,(H,51,54,65)(H,53,63,67)/t32-,43?/m1/s1.

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

2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 943.05 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).