4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide

C27H19F2N5O — CID 157042717

IUPAC4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1cccc(Nc2ccncc2)c1)c1ccc(F)c(Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C27H19F2N5O/c28-18-5-7-24-22(15-18)25(10-13-31-24)34-26-14-17(4-6-23(26)29)27(35)33-21-3-1-2-20(16-21)32-19-8-11-30-12-9-19/h1-16H,(H,30,32)(H,31,34)(H,33,35)
InChIKeyLGMHIEWPCLQDQO-UHFFFAOYSA-N
MW467.48 g/mol
LogP6.65
Rot. Bonds6

About 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide

4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide (PubChem CID 157042717) has the molecular formula C27H19F2N5O and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
PubChem CID157042717
Molecular FormulaC27H19F2N5O
Molecular Weight467.48 g/mol
Exact Mass467.16
IUPAC Name4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
SMILESO=C(Nc1cccc(Nc2ccncc2)c1)c1ccc(F)c(Nc2ccnc3ccc(F)cc23)c1
InChIInChI=1S/C27H19F2N5O/c28-18-5-7-24-22(15-18)25(10-13-31-24)34-26-14-17(4-6-23(26)29)27(35)33-21-3-1-2-20(16-21)32-19-8-11-30-12-9-19/h1-16H,(H,30,32)(H,31,34)(H,33,35)
InChIKeyLGMHIEWPCLQDQO-UHFFFAOYSA-N
XLogP6.65
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide with MolForge

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Related Compounds

3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166834800
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
3-[(6-fluoroquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157042860
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166833012
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-5-methylbenzamide
CID 170001843
4-[(6-fluoroquinolin-4-yl)amino]-N-[6-(pyridin-4-ylamino)-3-pyridinyl]benzamide
CID 157044112
4-[(6-methylquinolin-4-yl)amino]-3-phosphanyl-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225894
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzamide
CID 170001846
N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 157043545
N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide
CID 157042964
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
CID 166834688

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide?
The IUPAC name of 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide (CID 157042717) is 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide is O=C(Nc1cccc(Nc2ccncc2)c1)c1ccc(F)c(Nc2ccnc3ccc(F)cc23)c1.
What is the InChIKey of 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide?
The InChIKey is LGMHIEWPCLQDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O/c28-18-5-7-24-22(15-18)25(10-13-31-24)34-26-14-17(4-6-23(26)29)27(35)33-21-3-1-2-20(16-21)32-19-8-11-30-12-9-19/h1-16H,(H,30,32)(H,31,34)(H,33,35).
What are the key properties of 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide?
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide has a molecular weight of 467.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 157042717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).