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

C34H32FN5O5S2 — CID 90030711

IUPACN-[5-[3-[1-[(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(Cc4cccc(F)c4)c2C)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C34H32FN5O5S2/c1-21-9-12-28(13-10-21)47(43,44)40-20-30(33-22(2)37-39(23(33)3)19-24-7-6-8-27(35)15-24)29-16-26(18-36-34(29)40)25-11-14-32(45-4)31(17-25)38-46(5,41)42/h6-18,20,38H,19H2,1-5H3
InChIKeyWTKAQMBUGAESJH-UHFFFAOYSA-N
MW673.79 g/mol
LogP6.30
Rot. Bonds9

About 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

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 (PubChem CID 90030711) has the molecular formula C34H32FN5O5S2 and a molecular weight of 673.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID90030711
Molecular FormulaC34H32FN5O5S2
Molecular Weight673.79 g/mol
Exact Mass673.18
IUPAC NameN-[5-[3-[1-[(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(Cc4cccc(F)c4)c2C)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C34H32FN5O5S2/c1-21-9-12-28(13-10-21)47(43,44)40-20-30(33-22(2)37-39(23(33)3)19-24-7-6-8-27(35)15-24)29-16-26(18-36-34(29)40)25-11-14-32(45-4)31(17-25)38-46(5,41)42/h6-18,20,38H,19H2,1-5H3
InChIKeyWTKAQMBUGAESJH-UHFFFAOYSA-N
XLogP6.30
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 118523966
3-[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride
CID 90030756
methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 59699712
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(3-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine;hydrochloride
CID 90031180
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-4-ylphenyl)pyrrolo[2,3-b]pyridine
CID 90031547
1-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-ol
CID 90031406
1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 90031034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4cccc(F)c4)c2C)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is WTKAQMBUGAESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5S2/c1-21-9-12-28(13-10-21)47(43,44)40-20-30(33-22(2)37-39(23(33)3)19-24-7-6-8-27(35)15-24)29-16-26(18-36-34(29)40)25-11-14-32(45-4)31(17-25)38-46(5,41)42/h6-18,20,38H,19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 673.79 g/mol, XLogP of 6.30, 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-[(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 90030711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).