4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide

C43H44F2N10O5 — CID 167508345

IUPAC4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4cnn(CC(F)(F)CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)cc3)cc2[nH]1
InChIInChI=1S/C43H44F2N10O5/c1-26-4-3-15-53(26)23-36-48-32-12-11-30(20-33(32)49-36)47-39(57)28-9-7-27(8-10-28)29-21-46-54(22-29)25-43(44,45)24-51-16-18-52(19-17-51)34-6-2-5-31-38(34)42(60)55(41(31)59)35-13-14-37(56)50-40(35)58/h2,5-12,20-22,26,35H,3-4,13-19,23-25H2,1H3,(H,47,57)(H,48,49)(H,50,56,58)/t26-,35?/m0/s1
InChIKeyXPFJFULCULBGKQ-HJYWNDIWSA-N
MW818.89 g/mol
LogP4.52
Rot. Bonds11

About 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide

4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 167508345) has the molecular formula C43H44F2N10O5 and a molecular weight of 818.89 g/mol. Its IUPAC name is 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
PubChem CID167508345
Molecular FormulaC43H44F2N10O5
Molecular Weight818.89 g/mol
Exact Mass818.35
IUPAC Name4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
SMILESC[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4cnn(CC(F)(F)CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)cc3)cc2[nH]1
InChIInChI=1S/C43H44F2N10O5/c1-26-4-3-15-53(26)23-36-48-32-12-11-30(20-33(32)49-36)47-39(57)28-9-7-27(8-10-28)29-21-46-54(22-29)25-43(44,45)24-51-16-18-52(19-17-51)34-6-2-5-31-38(34)42(60)55(41(31)59)35-13-14-37(56)50-40(35)58/h2,5-12,20-22,26,35H,3-4,13-19,23-25H2,1H3,(H,47,57)(H,48,49)(H,50,56,58)/t26-,35?/m0/s1
InChIKeyXPFJFULCULBGKQ-HJYWNDIWSA-N
XLogP4.52
TPSA168.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.89
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (CID 167508345) is 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4cnn(CC(F)(F)CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)cc3)cc2[nH]1.
What is the InChIKey of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
The InChIKey is XPFJFULCULBGKQ-HJYWNDIWSA-N. The full InChI is InChI=1S/C43H44F2N10O5/c1-26-4-3-15-53(26)23-36-48-32-12-11-30(20-33(32)49-36)47-39(57)28-9-7-27(8-10-28)29-21-46-54(22-29)25-43(44,45)24-51-16-18-52(19-17-51)34-6-2-5-31-38(34)42(60)55(41(31)59)35-13-14-37(56)50-40(35)58/h2,5-12,20-22,26,35H,3-4,13-19,23-25H2,1H3,(H,47,57)(H,48,49)(H,50,56,58)/t26-,35?/m0/s1.
What are the key properties of 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?
4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 818.89 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 167508345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).