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

C46H45F3N14O4S — CID 156515641

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515641) has the molecular formula C46H45F3N14O4S and a molecular weight of 947.02 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156515641
• Molecular Formula: C46H45F3N14O4S
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.34
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)nc21
• InChI: InChI=1S/C46H45F3N14O4S/c1-57-41-30(42(56-57)62-15-11-37(64)53-45(62)67)8-9-34(52-41)32-10-14-58(25-46(32,48)49)24-38(65)60-18-16-59(17-19-60)29-6-4-27(5-7-29)28-21-33(47)31-23-63(55-35(31)22-28)40(43(66)54-44-50-12-20-68-44)39-36-3-2-13-61(36)26-51-39/h4-9,12,20-23,26,32,40H,2-3,10-11,13-19,24-25H2,1H3,(H,50,54,66)(H,53,64,67)
• InChIKey: MONQXCLMSIIVFV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 184.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.02
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-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156515641) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)nc21.

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

The InChIKey is MONQXCLMSIIVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F3N14O4S/c1-57-41-30(42(56-57)62-15-11-37(64)53-45(62)67)8-9-34(52-41)32-10-14-58(25-46(32,48)49)24-38(65)60-18-16-59(17-19-60)29-6-4-27(5-7-29)28-21-33(47)31-23-63(55-35(31)22-28)40(43(66)54-44-50-12-20-68-44)39-36-3-2-13-61(36)26-51-39/h4-9,12,20-23,26,32,40H,2-3,10-11,13-19,24-25H2,1H3,(H,50,54,66)(H,53,64,67).

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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 947.02 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-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]-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 156515641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).