N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide

C30H22FN5O3S — CID 135145512

IUPACN-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cnc2c(c1)c(-c1cc(F)c3nccc(-c4cccnc4)c3c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H22FN5O3S/c1-18-5-7-23(8-6-18)40(38,39)36-17-27(26-14-22(35-19(2)37)16-34-30(26)36)21-12-25-24(20-4-3-10-32-15-20)9-11-33-29(25)28(31)13-21/h3-17H,1-2H3,(H,35,37)
InChIKeyQVGCCBYKAHGODT-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.96
Rot. Bonds5

About N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide

N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide (PubChem CID 135145512) has the molecular formula C30H22FN5O3S and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide
PubChem CID135145512
Molecular FormulaC30H22FN5O3S
Molecular Weight551.60 g/mol
Exact Mass551.14
IUPAC NameN-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cnc2c(c1)c(-c1cc(F)c3nccc(-c4cccnc4)c3c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H22FN5O3S/c1-18-5-7-23(8-6-18)40(38,39)36-17-27(26-14-22(35-19(2)37)16-34-30(26)36)21-12-25-24(20-4-3-10-32-15-20)9-11-33-29(25)28(31)13-21/h3-17H,1-2H3,(H,35,37)
InChIKeyQVGCCBYKAHGODT-UHFFFAOYSA-N
XLogP5.96
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide (CID 135145512) is N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide is CC(=O)Nc1cnc2c(c1)c(-c1cc(F)c3nccc(-c4cccnc4)c3c1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide?
The InChIKey is QVGCCBYKAHGODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O3S/c1-18-5-7-23(8-6-18)40(38,39)36-17-27(26-14-22(35-19(2)37)16-34-30(26)36)21-12-25-24(20-4-3-10-32-15-20)9-11-33-29(25)28(31)13-21/h3-17H,1-2H3,(H,35,37).
What are the key properties of N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide?
N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide has a molecular weight of 551.60 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]acetamide is sourced from PubChem (CID 135145512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).