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

C37H37FN6O5S2 — CID 118524056

IUPACN-[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
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCOCC5)c(NS(C)(=O)=O)c4)cnc32)cc1
InChIInChI=1S/C37H37FN6O5S2/c1-24-8-11-31(12-9-24)51(47,48)44-23-33(36-25(2)40-43(26(36)3)22-27-6-5-7-30(38)18-27)32-19-29(21-39-37(32)44)28-10-13-35(42-14-16-49-17-15-42)34(20-28)41-50(4,45)46/h5-13,18-21,23,41H,14-17,22H2,1-4H3
InChIKeyGHYKJJFMFFOWMT-UHFFFAOYSA-N
MW728.87 g/mol
LogP6.12
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-morpholin-4-ylphenyl]methanesulfonamide

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 (PubChem CID 118524056) has the molecular formula C37H37FN6O5S2 and a molecular weight of 728.87 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-morpholin-4-ylphenyl]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-morpholin-4-ylphenyl]methanesulfonamide
PubChem CID118524056
Molecular FormulaC37H37FN6O5S2
Molecular Weight728.87 g/mol
Exact Mass728.23
IUPAC NameN-[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
SMILESCc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCOCC5)c(NS(C)(=O)=O)c4)cnc32)cc1
InChIInChI=1S/C37H37FN6O5S2/c1-24-8-11-31(12-9-24)51(47,48)44-23-33(36-25(2)40-43(26(36)3)22-27-6-5-7-30(38)18-27)32-19-29(21-39-37(32)44)28-10-13-35(42-14-16-49-17-15-42)34(20-28)41-50(4,45)46/h5-13,18-21,23,41H,14-17,22H2,1-4H3
InChIKeyGHYKJJFMFFOWMT-UHFFFAOYSA-N
XLogP6.12
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.87
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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
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
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
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
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
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
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-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol
CID 90033582
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
tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90029965
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-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxyethanone
CID 90031414

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-morpholin-4-ylphenyl]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-morpholin-4-ylphenyl]methanesulfonamide (CID 118524056) is 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.
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-morpholin-4-ylphenyl]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-morpholin-4-ylphenyl]methanesulfonamide is Cc1ccc(S(=O)(=O)n2cc(-c3c(C)nn(Cc4cccc(F)c4)c3C)c3cc(-c4ccc(N5CCOCC5)c(NS(C)(=O)=O)c4)cnc32)cc1.
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-morpholin-4-ylphenyl]methanesulfonamide?
The InChIKey is GHYKJJFMFFOWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O5S2/c1-24-8-11-31(12-9-24)51(47,48)44-23-33(36-25(2)40-43(26(36)3)22-27-6-5-7-30(38)18-27)32-19-29(21-39-37(32)44)28-10-13-35(42-14-16-49-17-15-42)34(20-28)41-50(4,45)46/h5-13,18-21,23,41H,14-17,22H2,1-4H3.
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-morpholin-4-ylphenyl]methanesulfonamide?
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 has a molecular weight of 728.87 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-morpholin-4-ylphenyl]methanesulfonamide is sourced from PubChem (CID 118524056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).