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

C45H47FN12O4S — CID 156505706

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6ccc7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6F)cn5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C45H47FN12O4S/c46-39-33(9-5-31-25-58(53-40(31)39)42(44(62)52-45-47-15-23-63-45)41-35-2-1-16-57(35)27-49-41)30-6-11-36(48-24-30)55-19-21-56(22-20-55)38(60)26-54-17-13-29(14-18-54)28-3-7-32(8-4-28)50-34-10-12-37(59)51-43(34)61/h3-9,11,15,23-25,27,29,34,42,50H,1-2,10,12-14,16-22,26H2,(H,47,52,62)(H,51,59,61)
InChIKeyGGTYNZGFTJTFLM-UHFFFAOYSA-N
MW871.02 g/mol
LogP4.81
Rot. Bonds11

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505706) has the molecular formula C45H47FN12O4S and a molecular weight of 871.02 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-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-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156505706
Molecular FormulaC45H47FN12O4S
Molecular Weight871.02 g/mol
Exact Mass870.35
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6ccc7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6F)cn5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C45H47FN12O4S/c46-39-33(9-5-31-25-58(53-40(31)39)42(44(62)52-45-47-15-23-63-45)41-35-2-1-16-57(35)27-49-41)30-6-11-36(48-24-30)55-19-21-56(22-20-55)38(60)26-54-17-13-29(14-18-54)28-3-7-32(8-4-28)50-34-10-12-37(59)51-43(34)61/h3-9,11,15,23-25,27,29,34,42,50H,1-2,10,12-14,16-22,26H2,(H,47,52,62)(H,51,59,61)
InChIKeyGGTYNZGFTJTFLM-UHFFFAOYSA-N
XLogP4.81
TPSA175.51 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 54.81
H-Bond Donors ≤ 53
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-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-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-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-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-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505706) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-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-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-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-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6ccc7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6F)cn5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is GGTYNZGFTJTFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN12O4S/c46-39-33(9-5-31-25-58(53-40(31)39)42(44(62)52-45-47-15-23-63-45)41-35-2-1-16-57(35)27-49-41)30-6-11-36(48-24-30)55-19-21-56(22-20-55)38(60)26-54-17-13-29(14-18-54)28-3-7-32(8-4-28)50-34-10-12-37(59)51-43(34)61/h3-9,11,15,23-25,27,29,34,42,50H,1-2,10,12-14,16-22,26H2,(H,47,52,62)(H,51,59,61).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 871.02 g/mol, XLogP of 4.81, 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-[6-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).