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

C32H28FN5O5S2 — CID 90030288

IUPACN-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C32H28FN5O5S2/c1-21-7-10-27(11-8-21)45(41,42)38-20-29(25-17-35-37(19-25)18-22-5-4-6-26(33)13-22)28-14-24(16-34-32(28)38)23-9-12-31(43-2)30(15-23)36-44(3,39)40/h4-17,19-20,36H,18H2,1-3H3
InChIKeyZHRPVPAFGFYVGZ-UHFFFAOYSA-N
MW645.74 g/mol
LogP5.68
Rot. Bonds9

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

N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 90030288) has the molecular formula C32H28FN5O5S2 and a molecular weight of 645.74 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-methoxyphenyl]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-methoxyphenyl]methanesulfonamide
PubChem CID90030288
Molecular FormulaC32H28FN5O5S2
Molecular Weight645.74 g/mol
Exact Mass645.15
IUPAC NameN-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1NS(C)(=O)=O
InChIInChI=1S/C32H28FN5O5S2/c1-21-7-10-27(11-8-21)45(41,42)38-20-29(25-17-35-37(19-25)18-22-5-4-6-26(33)13-22)28-14-24(16-34-32(28)38)23-9-12-31(43-2)30(15-23)36-44(3,39)40/h4-17,19-20,36H,18H2,1-3H3
InChIKeyZHRPVPAFGFYVGZ-UHFFFAOYSA-N
XLogP5.68
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methoxyphenyl]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-methoxyphenyl]methanesulfonamide (CID 90030288) is N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-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]pyrazol-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]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(-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-methoxyphenyl]methanesulfonamide?
The InChIKey is ZHRPVPAFGFYVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O5S2/c1-21-7-10-27(11-8-21)45(41,42)38-20-29(25-17-35-37(19-25)18-22-5-4-6-26(33)13-22)28-14-24(16-34-32(28)38)23-9-12-31(43-2)30(15-23)36-44(3,39)40/h4-17,19-20,36H,18H2,1-3H3.
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-methoxyphenyl]methanesulfonamide?
N-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 645.74 g/mol, XLogP of 5.68, 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]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 90030288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).