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

C36H28FN5O2S — CID 135145706

IUPACN-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-1-phenylmethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cc(CNCc4ccccc4)cnc32)cc1
InChIInChI=1S/C36H28FN5O2S/c1-24-9-11-29(12-10-24)45(43,44)42-23-33(32-16-26(21-41-36(32)42)20-39-19-25-6-3-2-4-7-25)28-17-31-30(27-8-5-14-38-22-27)13-15-40-35(31)34(37)18-28/h2-18,21-23,39H,19-20H2,1H3
InChIKeyQPMKCNUAMFWPEJ-UHFFFAOYSA-N
MW613.72 g/mol
LogP7.29
Rot. Bonds8

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

N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-1-phenylmethanamine (PubChem CID 135145706) has the molecular formula C36H28FN5O2S and a molecular weight of 613.72 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]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-1-phenylmethanamine
PubChem CID135145706
Molecular FormulaC36H28FN5O2S
Molecular Weight613.72 g/mol
Exact Mass613.19
IUPAC NameN-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-1-phenylmethanamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cc(CNCc4ccccc4)cnc32)cc1
InChIInChI=1S/C36H28FN5O2S/c1-24-9-11-29(12-10-24)45(43,44)42-23-33(32-16-26(21-41-36(32)42)20-39-19-25-6-3-2-4-7-25)28-17-31-30(27-8-5-14-38-22-27)13-15-40-35(31)34(37)18-28/h2-18,21-23,39H,19-20H2,1H3
InChIKeyQPMKCNUAMFWPEJ-UHFFFAOYSA-N
XLogP7.29
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 57.29
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]methyl]-1-phenylmethanamine?
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]-1-phenylmethanamine (CID 135145706) is N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-1-phenylmethanamine.
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]-1-phenylmethanamine?
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]-1-phenylmethanamine is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c3cc(CNCc4ccccc4)cnc32)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]-1-phenylmethanamine?
The InChIKey is QPMKCNUAMFWPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN5O2S/c1-24-9-11-29(12-10-24)45(43,44)42-23-33(32-16-26(21-41-36(32)42)20-39-19-25-6-3-2-4-7-25)28-17-31-30(27-8-5-14-38-22-27)13-15-40-35(31)34(37)18-28/h2-18,21-23,39H,19-20H2,1H3.
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]-1-phenylmethanamine?
N-[[3-(8-fluoro-4-pyridin-3-ylquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methyl]-1-phenylmethanamine has a molecular weight of 613.72 g/mol, XLogP of 7.29, 8 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]methyl]-1-phenylmethanamine is sourced from PubChem (CID 135145706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).