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

C33H28FN5O2S — CID 135145635

IUPACN-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1cnc2c(c1)c(-c1cc(F)c3nccc(-c4cccnc4)c3c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H28FN5O2S/c1-4-14-38(3)20-23-15-29-30(21-39(33(29)37-18-23)42(40,41)26-9-7-22(2)8-10-26)25-16-28-27(24-6-5-12-35-19-24)11-13-36-32(28)31(34)17-25/h4-13,15-19,21H,1,14,20H2,2-3H3
InChIKeyTYKKQRMULBLWMF-UHFFFAOYSA-N
MW577.69 g/mol
LogP6.62
Rot. Bonds8

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

N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 135145635) has the molecular formula C33H28FN5O2S and a molecular weight of 577.69 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]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine
PubChem CID135145635
Molecular FormulaC33H28FN5O2S
Molecular Weight577.69 g/mol
Exact Mass577.19
IUPAC NameN-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1cnc2c(c1)c(-c1cc(F)c3nccc(-c4cccnc4)c3c1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H28FN5O2S/c1-4-14-38(3)20-23-15-29-30(21-39(33(29)37-18-23)42(40,41)26-9-7-22(2)8-10-26)25-16-28-27(24-6-5-12-35-19-24)11-13-36-32(28)31(34)17-25/h4-13,15-19,21H,1,14,20H2,2-3H3
InChIKeyTYKKQRMULBLWMF-UHFFFAOYSA-N
XLogP6.62
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine (CID 135145635) is N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine.
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]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine is C=CCN(C)Cc1cnc2c(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]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is TYKKQRMULBLWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2S/c1-4-14-38(3)20-23-15-29-30(21-39(33(29)37-18-23)42(40,41)26-9-7-22(2)8-10-26)25-16-28-27(24-6-5-12-35-19-24)11-13-36-32(28)31(34)17-25/h4-13,15-19,21H,1,14,20H2,2-3H3.
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]methyl]-N-methylprop-2-en-1-amine?
N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 577.69 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 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]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 135145635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).