2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C47H45F3N14O4S — CID 156798405

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156798405) has the molecular formula C47H45F3N14O4S and a molecular weight of 959.03 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156798405
• Molecular Formula: C47H45F3N14O4S
• Molecular Weight: 959.03 g/mol
• Exact Mass: 958.34
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cnc(C3CCN(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc4)C5)CC3(F)F)cc21
• InChI: InChI=1S/C47H45F3N14O4S/c1-58-37-17-35(52-18-30(37)42(57-58)63-13-9-38(65)54-45(63)68)32-8-12-59(25-47(32,49)50)20-39(66)62-23-46(24-62)21-61(22-46)29-6-4-27(5-7-29)28-15-33(48)31-19-64(56-34(31)16-28)41(43(67)55-44-51-10-14-69-44)40-36-3-2-11-60(36)26-53-40/h4-7,10,14-19,26,32,41H,2-3,8-9,11-13,20-25H2,1H3,(H,51,55,67)(H,54,65,68)
• InChIKey: AFWYSLRUXCEXKI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 184.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.03
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156798405) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2cnc(C3CCN(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc4)C5)CC3(F)F)cc21.

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is AFWYSLRUXCEXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F3N14O4S/c1-58-37-17-35(52-18-30(37)42(57-58)63-13-9-38(65)54-45(63)68)32-8-12-59(25-47(32,49)50)20-39(66)62-23-46(24-62)21-61(22-46)29-6-4-27(5-7-29)28-15-33(48)31-19-64(56-34(31)16-28)41(43(67)55-44-51-10-14-69-44)40-36-3-2-11-60(36)26-53-40/h4-7,10,14-19,26,32,41H,2-3,8-9,11-13,20-25H2,1H3,(H,51,55,67)(H,54,65,68).

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 959.03 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[4,3-c]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156798405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).