N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane

C91H69F8N13O13S4 — CID 159977702

IUPACN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane
SMILESC.COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)c3c2)cn1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1
InChIInChI=1S/C27H20F2N4O4S.3C21H15F2N3O3S.CH4/c1-15-4-3-5-18(10-15)38(35,36)33-22-8-7-21(28)24(25(22)29)26(34)20-14-32-27-19(20)11-17(13-31-27)16-6-9-23(37-2)30-12-16;3*1-12-4-2-5-13(10-12)30(28,29)26-17-8-7-16(22)18(19(17)23)20(27)15-11-25-21-14(15)6-3-9-24-21;/h3-14,33H,1-2H3,(H,31,32);3*2-11,26H,1H3,(H,24,25);1H4
InChIKeyOFJDHDZCBLWRDS-UHFFFAOYSA-N
MW1832.88 g/mol
LogP18.43
Rot. Bonds22

About N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane

N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane (PubChem CID 159977702) has the molecular formula C91H69F8N13O13S4 and a molecular weight of 1832.88 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane
PubChem CID159977702
Molecular FormulaC91H69F8N13O13S4
Molecular Weight1832.88 g/mol
Exact Mass1831.39
IUPAC NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane
SMILESC.COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)c3c2)cn1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1
InChIInChI=1S/C27H20F2N4O4S.3C21H15F2N3O3S.CH4/c1-15-4-3-5-18(10-15)38(35,36)33-22-8-7-21(28)24(25(22)29)26(34)20-14-32-27-19(20)11-17(13-31-27)16-6-9-23(37-2)30-12-16;3*1-12-4-2-5-13(10-12)30(28,29)26-17-8-7-16(22)18(19(17)23)20(27)15-11-25-21-14(15)6-3-9-24-21;/h3-14,33H,1-2H3,(H,31,32);3*2-11,26H,1H3,(H,24,25);1H4
InChIKeyOFJDHDZCBLWRDS-UHFFFAOYSA-N
XLogP18.43
TPSA389.80 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001832.88
LogP ≤ 518.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane with MolForge

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Related Compounds

N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-sulfonamide
CID 49779312
N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779597
N-[2,4-difluoro-3-[5-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779915
6-Methoxy-pyridine-3-sulfonic acid [2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-phenyl]-amide
CID 53238209
N,N'-{ethane-1,2-Diylbis[oxyethane-2,1-Diyloxy-4,1-Phenylene-1h-Pyrrolo[2,3-B]pyridine-5,3-Diylcarbonyl(2,4-Difluoro-3,1-Phenylene)]}di(Propane-1-Sulfonamide)
CID 121596339
N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 155805938
N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 53262399
N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 53262440
N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 53262442
N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 53262594
N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58086765
N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087099

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane?
The IUPAC name of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane (CID 159977702) is N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane?
The canonical SMILES for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane is C.COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)c3c2)cn1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.Cc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane?
The InChIKey is OFJDHDZCBLWRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4S.3C21H15F2N3O3S.CH4/c1-15-4-3-5-18(10-15)38(35,36)33-22-8-7-21(28)24(25(22)29)26(34)20-14-32-27-19(20)11-17(13-31-27)16-6-9-23(37-2)30-12-16;3*1-12-4-2-5-13(10-12)30(28,29)26-17-8-7-16(22)18(19(17)23)20(27)15-11-25-21-14(15)6-3-9-24-21;/h3-14,33H,1-2H3,(H,31,32);3*2-11,26H,1H3,(H,24,25);1H4.
What are the key properties of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane?
N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane has a molecular weight of 1832.88 g/mol, XLogP of 18.43, 22 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-methylbenzenesulfonamide;tris(N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-methylbenzenesulfonamide);methane is sourced from PubChem (CID 159977702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).