3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C45H51F2N9O7S — CID 166899955

IUPAC3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(NCC(=O)N6CCC(c7ccc(OC8CCC(O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C45H51F2N9O7S/c1-3-54(2)64(61,62)53-36-10-9-35(46)41(42(36)47)43(59)34-25-51-44-33(34)22-30(24-50-44)29-6-12-38(49-23-29)55-20-16-31(17-21-55)48-26-40(58)56-18-14-28(15-19-56)27-4-7-32(8-5-27)63-37-11-13-39(57)52-45(37)60/h4-10,12,22-25,28,31,37,39,48,53,57H,3,11,13-21,26H2,1-2H3,(H,50,51)(H,52,60)
InChIKeyHEUFYXXDWARHJP-UHFFFAOYSA-N
MW900.02 g/mol
LogP4.68
Rot. Bonds14

About 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166899955) has the molecular formula C45H51F2N9O7S and a molecular weight of 900.02 g/mol. Its IUPAC name is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID166899955
Molecular FormulaC45H51F2N9O7S
Molecular Weight900.02 g/mol
Exact Mass899.36
IUPAC Name3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(NCC(=O)N6CCC(c7ccc(OC8CCC(O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C45H51F2N9O7S/c1-3-54(2)64(61,62)53-36-10-9-35(46)41(42(36)47)43(59)34-25-51-44-33(34)22-30(24-50-44)29-6-12-38(49-23-29)55-20-16-31(17-21-55)48-26-40(58)56-18-14-28(15-19-56)27-4-7-32(8-5-27)63-37-11-13-39(57)52-45(37)60/h4-10,12,22-25,28,31,37,39,48,53,57H,3,11,13-21,26H2,1-2H3,(H,50,51)(H,52,60)
InChIKeyHEUFYXXDWARHJP-UHFFFAOYSA-N
XLogP4.68
TPSA202.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 166899955) is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(NCC(=O)N6CCC(c7ccc(OC8CCC(O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F.
What is the InChIKey of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HEUFYXXDWARHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F2N9O7S/c1-3-54(2)64(61,62)53-36-10-9-35(46)41(42(36)47)43(59)34-25-51-44-33(34)22-30(24-50-44)29-6-12-38(49-23-29)55-20-16-31(17-21-55)48-26-40(58)56-18-14-28(15-19-56)27-4-7-32(8-5-27)63-37-11-13-39(57)52-45(37)60/h4-10,12,22-25,28,31,37,39,48,53,57H,3,11,13-21,26H2,1-2H3,(H,50,51)(H,52,60).
What are the key properties of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 900.02 g/mol, XLogP of 4.68, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-[4-[[2-[4-[4-(6-hydroxy-2-oxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166899955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).