N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide

C58H42F4N10O8S — CID 159545813

IUPACN-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCC1=CC(=C2C=Nc3ncccc32)C=CN1O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc[n+]1[O-])c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H23F2N5O5S.C26H19F2N5O3/c33-28-11-10-21(16-29(28)34)19-37-14-5-9-26(32(37)41)31(40)36-18-23-17-22(12-15-38(23)42)27-20-39(30-25(27)8-4-13-35-30)45(43,44)24-6-2-1-3-7-24;27-22-6-5-16(11-23(22)28)15-32-9-2-4-20(26(32)35)25(34)31-13-18-12-17(7-10-33(18)36)21-14-30-24-19(21)3-1-8-29-24/h1-17,20H,18-19H2,(H,36,40);1-12,14,36H,13,15H2,(H,31,34)
InChIKeyMWYRVCSCWOTCJV-UHFFFAOYSA-N
MW1115.09 g/mol
LogP7.56
Rot. Bonds13

About N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide

N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 159545813) has the molecular formula C58H42F4N10O8S and a molecular weight of 1115.09 g/mol. Its IUPAC name is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID159545813
Molecular FormulaC58H42F4N10O8S
Molecular Weight1115.09 g/mol
Exact Mass1114.28
IUPAC NameN-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCC1=CC(=C2C=Nc3ncccc32)C=CN1O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc[n+]1[O-])c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C32H23F2N5O5S.C26H19F2N5O3/c33-28-11-10-21(16-29(28)34)19-37-14-5-9-26(32(37)41)31(40)36-18-23-17-22(12-15-38(23)42)27-20-39(30-25(27)8-4-13-35-30)45(43,44)24-6-2-1-3-7-24;27-22-6-5-16(11-23(22)28)15-32-9-2-4-20(26(32)35)25(34)31-13-18-12-17(7-10-33(18)36)21-14-30-24-19(21)3-1-8-29-24/h1-17,20H,18-19H2,(H,36,40);1-12,14,36H,13,15H2,(H,31,34)
InChIKeyMWYRVCSCWOTCJV-UHFFFAOYSA-N
XLogP7.56
TPSA229.82 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.09
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 10145116
N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)pyridin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362365
(1-benzenesulfonyl-3-[3-({[1-(3,4-difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carbonyl]-amino}-methyl)-phenyl]-1H-pyrrolo[2,3-b]pyridin-5-ylmethyl}-carbamic acid tert-butyl ester
CID 59362379
N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(hydroxymethyl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362402
N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[1-(3,4-difluorophenyl)cyclopropyl]-2-oxopyridine-3-carboxamide
CID 59362429
N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362437
N-[[3-[1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362604
N-[[3-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362667
N-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-3-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362741
N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362766
N-[[5-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362783
N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362805

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (CID 159545813) is N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCC1=CC(=C2C=Nc3ncccc32)C=CN1O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc[n+]1[O-])c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is MWYRVCSCWOTCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N5O5S.C26H19F2N5O3/c33-28-11-10-21(16-29(28)34)19-37-14-5-9-26(32(37)41)31(40)36-18-23-17-22(12-15-38(23)42)27-20-39(30-25(27)8-4-13-35-30)45(43,44)24-6-2-1-3-7-24;27-22-6-5-16(11-23(22)28)15-32-9-2-4-20(26(32)35)25(34)31-13-18-12-17(7-10-33(18)36)21-14-30-24-19(21)3-1-8-29-24/h1-17,20H,18-19H2,(H,36,40);1-12,14,36H,13,15H2,(H,31,34).
What are the key properties of N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?
N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 1115.09 g/mol, XLogP of 7.56, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidopyridin-1-ium-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-N-[(1-hydroxy-4-pyrrolo[2,3-b]pyridin-3-ylidene-2-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 159545813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).