methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate

C34H25F2N5O6S — CID 59362368

IUPACmethyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C34H25F2N5O6S/c1-47-34(44)30-17-22(27-20-41(31-25(27)9-5-13-37-31)48(45,46)24-7-3-2-4-8-24)16-23(39-30)18-38-32(42)26-10-6-14-40(33(26)43)19-21-11-12-28(35)29(36)15-21/h2-17,20H,18-19H2,1H3,(H,38,42)
InChIKeyPQNJZVRRTCDSDI-UHFFFAOYSA-N
MW669.67 g/mol
LogP4.54
Rot. Bonds9

About methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate

methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 59362368) has the molecular formula C34H25F2N5O6S and a molecular weight of 669.67 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate
PubChem CID59362368
Molecular FormulaC34H25F2N5O6S
Molecular Weight669.67 g/mol
Exact Mass669.15
IUPAC Namemethyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C34H25F2N5O6S/c1-47-34(44)30-17-22(27-20-41(31-25(27)9-5-13-37-31)48(45,46)24-7-3-2-4-8-24)16-23(39-30)18-38-32(42)26-10-6-14-40(33(26)43)19-21-11-12-28(35)29(36)15-21/h2-17,20H,18-19H2,1H3,(H,38,42)
InChIKeyPQNJZVRRTCDSDI-UHFFFAOYSA-N
XLogP4.54
TPSA142.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate (CID 59362368) is methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is PQNJZVRRTCDSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N5O6S/c1-47-34(44)30-17-22(27-20-41(31-25(27)9-5-13-37-31)48(45,46)24-7-3-2-4-8-24)16-23(39-30)18-38-32(42)26-10-6-14-40(33(26)43)19-21-11-12-28(35)29(36)15-21/h2-17,20H,18-19H2,1H3,(H,38,42).
What are the key properties of methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate?
methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 669.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59362368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).