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

C46H46F3N13O5S — CID 156505914

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505914) has the molecular formula C46H46F3N13O5S and a molecular weight of 950.02 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156505914
• Molecular Formula: C46H46F3N13O5S
• Molecular Weight: 950.02 g/mol
• Exact Mass: 949.34
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3(F)F)cc21
• InChI: InChI=1S/C46H46F3N13O5S/c1-56-36-19-26(4-5-30(36)41(55-56)60-15-9-37(63)53-45(60)67)33-8-12-57(24-46(33,48)49)23-38(64)58-13-6-29(7-14-58)62-21-28(20-52-62)27-17-31-32(34(47)18-27)22-61(43(31)66)40(42(65)54-44-50-10-16-68-44)39-35-3-2-11-59(35)25-51-39/h4-5,10,16-21,25,29,33,40H,2-3,6-9,11-15,22-24H2,1H3,(H,50,54,65)(H,53,63,67)
• InChIKey: GAHMVZIKXUVGCT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 188.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.02
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505914) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(n5cc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3(F)F)cc21.

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

The InChIKey is GAHMVZIKXUVGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F3N13O5S/c1-56-36-19-26(4-5-30(36)41(55-56)60-15-9-37(63)53-45(60)67)33-8-12-57(24-46(33,48)49)23-38(64)58-13-6-29(7-14-58)62-21-28(20-52-62)27-17-31-32(34(47)18-27)22-61(43(31)66)40(42(65)54-44-50-10-16-68-44)39-35-3-2-11-59(35)25-51-39/h4-5,10,16-21,25,29,33,40H,2-3,6-9,11-15,22-24H2,1H3,(H,50,54,65)(H,53,63,67).

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 950.02 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[1-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).