N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C31H27FN6O5S2 — CID 118523938

IUPACN-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C31H27FN6O5S2/c1-20-7-9-26(10-8-20)45(41,42)38-19-28(24-16-35-37(18-24)17-21-5-4-6-25(32)11-21)27-12-22(14-33-30(27)38)23-13-29(36-44(3,39)40)31(43-2)34-15-23/h4-16,18-19,36H,17H2,1-3H3
InChIKeyIYOWMOZHUUIERZ-UHFFFAOYSA-N
MW646.73 g/mol
LogP5.07
Rot. Bonds9

About N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 118523938) has the molecular formula C31H27FN6O5S2 and a molecular weight of 646.73 g/mol. Its IUPAC name is N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID118523938
Molecular FormulaC31H27FN6O5S2
Molecular Weight646.73 g/mol
Exact Mass646.15
IUPAC NameN-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C31H27FN6O5S2/c1-20-7-9-26(10-8-20)45(41,42)38-19-28(24-16-35-37(18-24)17-21-5-4-6-25(32)11-21)27-12-22(14-33-30(27)38)23-13-29(36-44(3,39)40)31(43-2)34-15-23/h4-16,18-19,36H,17H2,1-3H3
InChIKeyIYOWMOZHUUIERZ-UHFFFAOYSA-N
XLogP5.07
TPSA138.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 118523938) is N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is IYOWMOZHUUIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O5S2/c1-20-7-9-26(10-8-20)45(41,42)38-19-28(24-16-35-37(18-24)17-21-5-4-6-25(32)11-21)27-12-22(14-33-30(27)38)23-13-29(36-44(3,39)40)31(43-2)34-15-23/h4-16,18-19,36H,17H2,1-3H3.
What are the key properties of N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 646.73 g/mol, XLogP of 5.07, 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]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 118523938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).