methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate

C33H24F2N4O6S2 — CID 70879204

IUPACmethyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c(-c1ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H24F2N4O6S2/c1-45-33(42)21-15-25-26(19-39(30(25)36-16-21)47(43,44)23-6-3-2-4-7-23)29-12-10-22(46-29)17-37-31(40)24-8-5-13-38(32(24)41)18-20-9-11-27(34)28(35)14-20/h2-16,19H,17-18H2,1H3,(H,37,40)
InChIKeyBYRQZOYNKOARCX-UHFFFAOYSA-N
MW674.71 g/mol
LogP5.21
Rot. Bonds9

About methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 70879204) has the molecular formula C33H24F2N4O6S2 and a molecular weight of 674.71 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID70879204
Molecular FormulaC33H24F2N4O6S2
Molecular Weight674.71 g/mol
Exact Mass674.11
IUPAC Namemethyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c(-c1ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H24F2N4O6S2/c1-45-33(42)21-15-25-26(19-39(30(25)36-16-21)47(43,44)23-6-3-2-4-7-23)29-12-10-22(46-29)17-37-31(40)24-8-5-13-38(32(24)41)18-20-9-11-27(34)28(35)14-20/h2-16,19H,17-18H2,1H3,(H,37,40)
InChIKeyBYRQZOYNKOARCX-UHFFFAOYSA-N
XLogP5.21
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 70879204) is methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(c1)c(-c1ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is BYRQZOYNKOARCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N4O6S2/c1-45-33(42)21-15-25-26(19-39(30(25)36-16-21)47(43,44)23-6-3-2-4-7-23)29-12-10-22(46-29)17-37-31(40)24-8-5-13-38(32(24)41)18-20-9-11-27(34)28(35)14-20/h2-16,19H,17-18H2,1H3,(H,37,40).
What are the key properties of methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 674.71 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 70879204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).