5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine

C30H25FN6O3S — CID 118524036

IUPAC5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine
SMILESCOc1ncc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1N
InChIInChI=1S/C30H25FN6O3S/c1-19-6-8-25(9-7-19)41(38,39)37-18-27(23-15-35-36(17-23)16-20-4-3-5-24(31)10-20)26-11-21(13-33-29(26)37)22-12-28(32)30(40-2)34-14-22/h3-15,17-18H,16,32H2,1-2H3
InChIKeyDCYXEFGQMRKKNN-UHFFFAOYSA-N
MW568.63 g/mol
LogP5.29
Rot. Bonds7

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

5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine (PubChem CID 118524036) has the molecular formula C30H25FN6O3S and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine.

Molecular Properties

Compound Name5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine
PubChem CID118524036
Molecular FormulaC30H25FN6O3S
Molecular Weight568.63 g/mol
Exact Mass568.17
IUPAC Name5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine
SMILESCOc1ncc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1N
InChIInChI=1S/C30H25FN6O3S/c1-19-6-8-25(9-7-19)41(38,39)37-18-27(23-15-35-36(17-23)16-20-4-3-5-24(31)10-20)26-11-21(13-33-29(26)37)22-12-28(32)30(40-2)34-14-22/h3-15,17-18H,16,32H2,1-2H3
InChIKeyDCYXEFGQMRKKNN-UHFFFAOYSA-N
XLogP5.29
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine?
The IUPAC name of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine (CID 118524036) is 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine.
What is the SMILES notation for 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine?
The canonical SMILES for 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine is COc1ncc(-c2cnc3c(c2)c(-c2cnn(Cc4cccc(F)c4)c2)cn3S(=O)(=O)c2ccc(C)cc2)cc1N.
What is the InChIKey of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine?
The InChIKey is DCYXEFGQMRKKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3S/c1-19-6-8-25(9-7-19)41(38,39)37-18-27(23-15-35-36(17-23)16-20-4-3-5-24(31)10-20)26-11-21(13-33-29(26)37)22-12-28(32)30(40-2)34-14-22/h3-15,17-18H,16,32H2,1-2H3.
What are the key properties of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine?
5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine has a molecular weight of 568.63 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-methoxypyridin-3-amine is sourced from PubChem (CID 118524036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).