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

C45H45F3N12O4S — CID 156515714

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515714) has the molecular formula C45H45F3N12O4S and a molecular weight of 907.00 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-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-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156515714
• Molecular Formula: C45H45F3N12O4S
• Molecular Weight: 907.00 g/mol
• Exact Mass: 906.34
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)nc2)C(=O)N1
• InChI: InChI=1S/C45H45F3N12O4S/c46-33-20-28(21-36-31(33)23-60(55-36)41(43(64)54-44-49-12-19-65-44)40-37-2-1-13-59(37)26-51-40)27-3-6-30(7-4-27)57-15-17-58(18-16-57)39(62)24-56-14-11-32(45(47,48)25-56)34-8-5-29(22-50-34)52-35-9-10-38(61)53-42(35)63/h3-8,12,19-23,26,32,35,41,52H,1-2,9-11,13-18,24-25H2,(H,49,54,64)(H,53,61,63)
• InChIKey: BSCKEXKZZLNPMN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 175.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-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-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156515714) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-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-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-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-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)nc2)C(=O)N1.

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

The InChIKey is BSCKEXKZZLNPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F3N12O4S/c46-33-20-28(21-36-31(33)23-60(55-36)41(43(64)54-44-49-12-19-65-44)40-37-2-1-13-59(37)26-51-40)27-3-6-30(7-4-27)57-15-17-58(18-16-57)39(62)24-56-14-11-32(45(47,48)25-56)34-8-5-29(22-50-34)52-35-9-10-38(61)53-42(35)63/h3-8,12,19-23,26,32,35,41,52H,1-2,9-11,13-18,24-25H2,(H,49,54,64)(H,53,61,63).

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 907.00 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 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-[6-[4-[4-[2-[4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).