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

C44H52F2N12O5S — CID 166900565

IUPAC3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCC(N(C)CC(=O)N6CCC(c7ccc(NC8CCCNC8=O)cn7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C44H52F2N12O5S/c1-4-56(3)64(62,63)54-36-10-8-34(45)39(40(36)46)41(60)33-25-50-42-32(33)20-28(21-49-42)29-22-51-44(52-23-29)58-18-13-31(14-19-58)55(2)26-38(59)57-16-11-27(12-17-57)35-9-7-30(24-48-35)53-37-6-5-15-47-43(37)61/h7-10,20-25,27,31,37,53-54H,4-6,11-19,26H2,1-3H3,(H,47,61)(H,49,50)
InChIKeyHUNOBNNDEFBBNB-UHFFFAOYSA-N
MW899.04 g/mol
LogP4.53
Rot. Bonds14

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

3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166900565) has the molecular formula C44H52F2N12O5S and a molecular weight of 899.04 g/mol. Its IUPAC name is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID166900565
Molecular FormulaC44H52F2N12O5S
Molecular Weight899.04 g/mol
Exact Mass898.39
IUPAC Name3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCC(N(C)CC(=O)N6CCC(c7ccc(NC8CCCNC8=O)cn7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C44H52F2N12O5S/c1-4-56(3)64(62,63)54-36-10-8-34(45)39(40(36)46)41(60)33-25-50-42-32(33)20-28(21-49-42)29-22-51-44(52-23-29)58-18-13-31(14-19-58)55(2)26-38(59)57-16-11-27(12-17-57)35-9-7-30(24-48-35)53-37-6-5-15-47-43(37)61/h7-10,20-25,27,31,37,53-54H,4-6,11-19,26H2,1-3H3,(H,47,61)(H,49,50)
InChIKeyHUNOBNNDEFBBNB-UHFFFAOYSA-N
XLogP4.53
TPSA201.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.04
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-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-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine (CID 166900565) is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCC(N(C)CC(=O)N6CCC(c7ccc(NC8CCCNC8=O)cn7)CC6)CC5)nc4)cc23)c1F.
What is the InChIKey of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HUNOBNNDEFBBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N12O5S/c1-4-56(3)64(62,63)54-36-10-8-34(45)39(40(36)46)41(60)33-25-50-42-32(33)20-28(21-49-42)29-22-51-44(52-23-29)58-18-13-31(14-19-58)55(2)26-38(59)57-16-11-27(12-17-57)35-9-7-30(24-48-35)53-37-6-5-15-47-43(37)61/h7-10,20-25,27,31,37,53-54H,4-6,11-19,26H2,1-3H3,(H,47,61)(H,49,50).
What are the key properties of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 899.04 g/mol, XLogP of 4.53, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[2-[4-[methyl-[2-oxo-2-[4-[5-[(2-oxopiperidin-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethyl]amino]piperidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166900565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).