N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide

C43H41F2N7O8S — CID 155520701

IUPACN-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)cc4)cc23)c1F
InChIInChI=1S/C43H41F2N7O8S/c1-3-18-61(59,60)50-33-14-13-32(44)37(38(33)45)39(55)31-23-49-40-29(31)19-26(22-48-40)25-9-7-24(8-10-25)21-47-35(53)6-4-5-17-46-27-11-12-28-30(20-27)42(57)52(41(28)56)34-15-16-36(54)51(2)43(34)58/h7-14,19-20,22-23,34,46,50H,3-6,15-18,21H2,1-2H3,(H,47,53)(H,48,49)
InChIKeyKMSYZOWKSVQANC-UHFFFAOYSA-N
MW853.90 g/mol
LogP5.53
Rot. Bonds16

About N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide

N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide (PubChem CID 155520701) has the molecular formula C43H41F2N7O8S and a molecular weight of 853.90 g/mol. Its IUPAC name is N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide.

Molecular Properties

Compound NameN-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide
PubChem CID155520701
Molecular FormulaC43H41F2N7O8S
Molecular Weight853.90 g/mol
Exact Mass853.27
IUPAC NameN-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)cc4)cc23)c1F
InChIInChI=1S/C43H41F2N7O8S/c1-3-18-61(59,60)50-33-14-13-32(44)37(38(33)45)39(55)31-23-49-40-29(31)19-26(22-48-40)25-9-7-24(8-10-25)21-47-35(53)6-4-5-17-46-27-11-12-28-30(20-27)42(57)52(41(28)56)34-15-16-36(54)51(2)43(34)58/h7-14,19-20,22-23,34,46,50H,3-6,15-18,21H2,1-2H3,(H,47,53)(H,48,49)
InChIKeyKMSYZOWKSVQANC-UHFFFAOYSA-N
XLogP5.53
TPSA207.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.90
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
The IUPAC name of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide (CID 155520701) is N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide.
What is the SMILES notation for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
The canonical SMILES for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)cc4)cc23)c1F.
What is the InChIKey of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
The InChIKey is KMSYZOWKSVQANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41F2N7O8S/c1-3-18-61(59,60)50-33-14-13-32(44)37(38(33)45)39(55)31-23-49-40-29(31)19-26(22-48-40)25-9-7-24(8-10-25)21-47-35(53)6-4-5-17-46-27-11-12-28-30(20-27)42(57)52(41(28)56)34-15-16-36(54)51(2)43(34)58/h7-14,19-20,22-23,34,46,50H,3-6,15-18,21H2,1-2H3,(H,47,53)(H,48,49).
What are the key properties of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide has a molecular weight of 853.90 g/mol, XLogP of 5.53, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide is sourced from PubChem (CID 155520701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).