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

C45H44F3N11O5S — CID 156515626

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)oxy-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(Oc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)nc2)C(=O)N1
InChIInChI=1S/C45H44F3N11O5S/c46-33-20-28(21-35-31(33)23-59(54-35)41(43(63)53-44-49-12-19-65-44)40-36-2-1-13-58(36)26-51-40)27-3-5-29(6-4-27)56-15-17-57(18-16-56)39(61)24-55-14-11-32(45(47,48)25-55)34-8-7-30(22-50-34)64-37-9-10-38(60)52-42(37)62/h3-8,12,19-23,26,32,37,41H,1-2,9-11,13-18,24-25H2,(H,49,53,63)(H,52,60,62)
InChIKeySXISVMYUCPBDHP-UHFFFAOYSA-N
MW907.98 g/mol
LogP5.02
Rot. Bonds11

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)oxy-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)oxy-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 156515626) has the molecular formula C45H44F3N11O5S and a molecular weight of 907.98 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)oxy-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 Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)oxy-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156515626
Molecular FormulaC45H44F3N11O5S
Molecular Weight907.98 g/mol
Exact Mass907.32
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)oxy-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(Oc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)nc2)C(=O)N1
InChIInChI=1S/C45H44F3N11O5S/c46-33-20-28(21-35-31(33)23-59(54-35)41(43(63)53-44-49-12-19-65-44)40-36-2-1-13-58(36)26-51-40)27-3-5-29(6-4-27)56-15-17-57(18-16-56)39(61)24-55-14-11-32(45(47,48)25-55)34-8-7-30(22-50-34)64-37-9-10-38(60)52-42(37)62/h3-8,12,19-23,26,32,37,41H,1-2,9-11,13-18,24-25H2,(H,49,53,63)(H,52,60,62)
InChIKeySXISVMYUCPBDHP-UHFFFAOYSA-N
XLogP5.02
TPSA172.71 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.98
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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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)oxy-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)oxy-2-pyridinyl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156515626) 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)oxy-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)oxy-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)oxy-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(Oc2ccc(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)oxy-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 SXISVMYUCPBDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F3N11O5S/c46-33-20-28(21-35-31(33)23-59(54-35)41(43(63)53-44-49-12-19-65-44)40-36-2-1-13-58(36)26-51-40)27-3-5-29(6-4-27)56-15-17-57(18-16-56)39(61)24-55-14-11-32(45(47,48)25-55)34-8-7-30(22-50-34)64-37-9-10-38(60)52-42(37)62/h3-8,12,19-23,26,32,37,41H,1-2,9-11,13-18,24-25H2,(H,49,53,63)(H,52,60,62).
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)oxy-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)oxy-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 907.98 g/mol, XLogP of 5.02, 11 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-[6-[4-[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)oxy-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 156515626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).