4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide

C47H50F3N9O7S — CID 146548608

IUPAC4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C47H50F3N9O7S/c1-66-40-23-33(6-7-34(40)46(62)53-39-10-11-41(60)54-47(39)63)58-20-18-56(19-21-58)26-28-12-15-57(16-13-28)32-4-2-29(3-5-32)30-22-35-36(25-52-45(35)51-24-30)44(61)42-37(49)8-9-38(43(42)50)55-67(64,65)59-17-14-31(48)27-59/h2-9,22-25,28,31,39,55H,10-21,26-27H2,1H3,(H,51,52)(H,53,62)(H,54,60,63)/t31-,39?/m1/s1
InChIKeyZEUNYMNAKLDIND-DDAOKAKDSA-N
MW942.03 g/mol
LogP5.02
Rot. Bonds13

About 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide

4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide (PubChem CID 146548608) has the molecular formula C47H50F3N9O7S and a molecular weight of 942.03 g/mol. Its IUPAC name is 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide
PubChem CID146548608
Molecular FormulaC47H50F3N9O7S
Molecular Weight942.03 g/mol
Exact Mass941.35
IUPAC Name4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C47H50F3N9O7S/c1-66-40-23-33(6-7-34(40)46(62)53-39-10-11-41(60)54-47(39)63)58-20-18-56(19-21-58)26-28-12-15-57(16-13-28)32-4-2-29(3-5-32)30-22-35-36(25-52-45(35)51-24-30)44(61)42-37(49)8-9-38(43(42)50)55-67(64,65)59-17-14-31(48)27-59/h2-9,22-25,28,31,39,55H,10-21,26-27H2,1H3,(H,51,52)(H,53,62)(H,54,60,63)/t31-,39?/m1/s1
InChIKeyZEUNYMNAKLDIND-DDAOKAKDSA-N
XLogP5.02
TPSA189.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.03
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide?
The IUPAC name of 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide (CID 146548608) is 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide.
What is the SMILES notation for 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide?
The canonical SMILES for 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide is COc1cc(N2CCN(CC3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide?
The InChIKey is ZEUNYMNAKLDIND-DDAOKAKDSA-N. The full InChI is InChI=1S/C47H50F3N9O7S/c1-66-40-23-33(6-7-34(40)46(62)53-39-10-11-41(60)54-47(39)63)58-20-18-56(19-21-58)26-28-12-15-57(16-13-28)32-4-2-29(3-5-32)30-22-35-36(25-52-45(35)51-24-30)44(61)42-37(49)8-9-38(43(42)50)55-67(64,65)59-17-14-31(48)27-59/h2-9,22-25,28,31,39,55H,10-21,26-27H2,1H3,(H,51,52)(H,53,62)(H,54,60,63)/t31-,39?/m1/s1.
What are the key properties of 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide?
4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide has a molecular weight of 942.03 g/mol, XLogP of 5.02, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide is sourced from PubChem (CID 146548608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).