4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C31H25Cl2FN4O3S — CID 155648328

IUPAC4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5[nH]c(C)c(C(C)c6c(Cl)ccc(F)c6Cl)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C31H25Cl2FN4O3S/c1-16-5-7-20(8-6-16)42(40,41)38-12-11-21-23(15-37(4)31(39)29(21)38)19-13-22-26(18(3)36-30(22)35-14-19)17(2)27-24(32)9-10-25(34)28(27)33/h5-15,17H,1-4H3,(H,35,36)
InChIKeyMLAMYNKRPAECQN-UHFFFAOYSA-N
MW623.54 g/mol
LogP7.33
Rot. Bonds5

About 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 155648328) has the molecular formula C31H25Cl2FN4O3S and a molecular weight of 623.54 g/mol. Its IUPAC name is 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID155648328
Molecular FormulaC31H25Cl2FN4O3S
Molecular Weight623.54 g/mol
Exact Mass622.10
IUPAC Name4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5[nH]c(C)c(C(C)c6c(Cl)ccc(F)c6Cl)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C31H25Cl2FN4O3S/c1-16-5-7-20(8-6-16)42(40,41)38-12-11-21-23(15-37(4)31(39)29(21)38)19-13-22-26(18(3)36-30(22)35-14-19)17(2)27-24(32)9-10-25(34)28(27)33/h5-15,17H,1-4H3,(H,35,36)
InChIKeyMLAMYNKRPAECQN-UHFFFAOYSA-N
XLogP7.33
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.54
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,5-dichlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155527748
US11466034, Example 35
CID 150090260
[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-(4-phenylpiperidin-1-yl)methanone
CID 166124440
US11787810, Example 10
CID 162358912
US11466034, Example 40
CID 155648314
US11466034, Example 34
CID 155648321
US11466034, Example 37
CID 155648320
N-[5-Chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-pyridin-3-yl]-3-fluoro-4-methyl-benzenesulfonamide
CID 44176725
4-Chloro-N-[5-chloro-6-methyl-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 44178160
N-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223728
4-chloro-N-[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58268034
N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 58268064

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 155648328) is 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5[nH]c(C)c(C(C)c6c(Cl)ccc(F)c6Cl)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is MLAMYNKRPAECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O3S/c1-16-5-7-20(8-6-16)42(40,41)38-12-11-21-23(15-37(4)31(39)29(21)38)19-13-22-26(18(3)36-30(22)35-14-19)17(2)27-24(32)9-10-25(34)28(27)33/h5-15,17H,1-4H3,(H,35,36).
What are the key properties of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 623.54 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 155648328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).