N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide

C34H30Cl2FN5O5S2 — CID 90031375

IUPACN-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4c(Cl)ccc(F)c4Cl)c2C)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C34H30Cl2FN5O5S2/c1-19-6-9-24(10-7-19)49(45,46)42-18-26(32-20(2)39-41(21(32)3)17-27-28(35)11-12-29(37)33(27)36)25-14-23(16-38-34(25)42)22-8-13-31(47-4)30(15-22)40-48(5,43)44/h6-16,18,40H,17H2,1-5H3
InChIKeyPMMQYKIMDZVNBZ-UHFFFAOYSA-N
MW742.68 g/mol
LogP7.60
Rot. Bonds9

About N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 90031375) has the molecular formula C34H30Cl2FN5O5S2 and a molecular weight of 742.68 g/mol. Its IUPAC name is N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID90031375
Molecular FormulaC34H30Cl2FN5O5S2
Molecular Weight742.68 g/mol
Exact Mass741.10
IUPAC NameN-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4c(Cl)ccc(F)c4Cl)c2C)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C34H30Cl2FN5O5S2/c1-19-6-9-24(10-7-19)49(45,46)42-18-26(32-20(2)39-41(21(32)3)17-27-28(35)11-12-29(37)33(27)36)25-14-23(16-38-34(25)42)22-8-13-31(47-4)30(15-22)40-48(5,43)44/h6-16,18,40H,17H2,1-5H3
InChIKeyPMMQYKIMDZVNBZ-UHFFFAOYSA-N
XLogP7.60
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.68
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
CID 90030711
N-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-morpholin-4-ylphenyl]methanesulfonamide
CID 118524056
2-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenoxy]-N,N-dimethylethanamine
CID 118524076
3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 118967691
N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 118523966
tert-butyl 4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90030874
tert-butyl 4-[4-[3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90031144
methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 59699712
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylpyrimidin-4-amine
CID 138646621
3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226259
1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332429
ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 144647082

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide (CID 90031375) is N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4c(Cl)ccc(F)c4Cl)c2C)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
The InChIKey is PMMQYKIMDZVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2FN5O5S2/c1-19-6-9-24(10-7-19)49(45,46)42-18-26(32-20(2)39-41(21(32)3)17-27-28(35)11-12-29(37)33(27)36)25-14-23(16-38-34(25)42)22-8-13-31(47-4)30(15-22)40-48(5,43)44/h6-16,18,40H,17H2,1-5H3.
What are the key properties of N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide?
N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 742.68 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[1-[(2,6-dichloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 90031375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).