N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide

C27H23FN4O — CID 157043545

IUPACN-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide
SMILESO=C(Nc1cccc(NC23CC(C2)C3)c1)c1ccc(Nc2ccnc3ccc(F)cc23)cc1
InChIInChI=1S/C27H23FN4O/c28-19-6-9-24-23(12-19)25(10-11-29-24)30-20-7-4-18(5-8-20)26(33)31-21-2-1-3-22(13-21)32-27-14-17(15-27)16-27/h1-13,17,32H,14-16H2,(H,29,30)(H,31,33)
InChIKeyJVDRNFOGEDMFNL-UHFFFAOYSA-N
MW438.51 g/mol
LogP6.33
Rot. Bonds6

About N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide

N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide (PubChem CID 157043545) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide
PubChem CID157043545
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC NameN-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide
SMILESO=C(Nc1cccc(NC23CC(C2)C3)c1)c1ccc(Nc2ccnc3ccc(F)cc23)cc1
InChIInChI=1S/C27H23FN4O/c28-19-6-9-24-23(12-19)25(10-11-29-24)30-20-7-4-18(5-8-20)26(33)31-21-2-1-3-22(13-21)32-27-14-17(15-27)16-27/h1-13,17,32H,14-16H2,(H,29,30)(H,31,33)
InChIKeyJVDRNFOGEDMFNL-UHFFFAOYSA-N
XLogP6.33
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-fluoroquinolin-4-yl)amino]-N-[6-(pyridin-4-ylamino)-3-pyridinyl]benzamide
CID 157044112
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157042717
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166834800
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-5-methylbenzamide
CID 170001843
3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(piperidin-4-ylamino)phenyl]benzamide
CID 166834688
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166833012
3-[(6-fluoroquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157042860
N-(3-anilinophenyl)-3-[(6-fluoroquinolin-4-yl)amino]-2-methylbenzamide
CID 170001846
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide (CID 157043545) is N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide is O=C(Nc1cccc(NC23CC(C2)C3)c1)c1ccc(Nc2ccnc3ccc(F)cc23)cc1.
What is the InChIKey of N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide?
The InChIKey is JVDRNFOGEDMFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c28-19-6-9-24-23(12-19)25(10-11-29-24)30-20-7-4-18(5-8-20)26(33)31-21-2-1-3-22(13-21)32-27-14-17(15-27)16-27/h1-13,17,32H,14-16H2,(H,29,30)(H,31,33).
What are the key properties of N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide?
N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide has a molecular weight of 438.51 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-bicyclo[1.1.1]pentanylamino)phenyl]-4-[(6-fluoroquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 157043545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).