3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one

C26H28FN3O — CID 167569534

IUPAC3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one
SMILESCCC1(N(C)c2ccc(-c3ccc(C(=O)CCc4ccc(N)nc4)cc3)cc2F)CC1
InChIInChI=1S/C26H28FN3O/c1-3-26(14-15-26)30(2)23-11-10-21(16-22(23)27)19-6-8-20(9-7-19)24(31)12-4-18-5-13-25(28)29-17-18/h5-11,13,16-17H,3-4,12,14-15H2,1-2H3,(H2,28,29)
InChIKeyIENNLYXWBPIHNQ-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.66
Rot. Bonds8

About 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one

3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one (PubChem CID 167569534) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one
PubChem CID167569534
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one
SMILESCCC1(N(C)c2ccc(-c3ccc(C(=O)CCc4ccc(N)nc4)cc3)cc2F)CC1
InChIInChI=1S/C26H28FN3O/c1-3-26(14-15-26)30(2)23-11-10-21(16-22(23)27)19-6-8-20(9-7-19)24(31)12-4-18-5-13-25(28)29-17-18/h5-11,13,16-17H,3-4,12,14-15H2,1-2H3,(H2,28,29)
InChIKeyIENNLYXWBPIHNQ-UHFFFAOYSA-N
XLogP5.66
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-ethylpropanamide
CID 167655500
N-cyclobutyl-N-[2-fluoro-4-[4-[3-(6-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]propanamide
CID 167703477
N-[4-[6-[3-(6-amino-3-pyridinyl)propanoyl]-3-pyridinyl]-3-fluorophenyl]-N-methylpropanamide
CID 167571065
4-[4-[3-(6-amino-3-pyridinyl)propanoyl]phenyl]-N-ethyl-N-methylbenzamide;4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]phenyl]-N-ethyl-N-methylbenzamide;N-ethyl-4-[4-[3-(6-fluoro-3-pyridinyl)propanoyl]phenyl]-N-methylbenzamide;N-ethyl-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]-N-methylbenzamide
CID 167655548
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]piperazin-1-yl]-2-fluorophenyl]-N-methylpropanamide
CID 167695846
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]-3-chlorophenyl]phenyl]-N-methylpropanamide
CID 167616132
3-(6-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one;N-[4-[4-[2-(2,6-difluoro-3-pyridinyl)ethylsulfonimidoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide;1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]-3-(6-fluoro-3-pyridinyl)propan-1-one;5-[3-[4-[4-[methyl(propyl)amino]phenyl]phenyl]but-3-enyl]pyridin-2-amine
CID 167618681
N-[2-fluoro-4-[3-hydroxy-4-[3-(6-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylpropanamide
CID 167660370
N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide
CID 167711956
3-(2-chloro-3-pyridinyl)-1-[4-[3-fluoro-4-[methyl(propyl)amino]phenyl]phenyl]propan-1-one
CID 167616697
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]-2-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide;N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-2-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide;N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-2-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide;N-[2-fluoro-4-[4-[3-(6-fluoro-3-pyridinyl)propanoyl]-2-hydroxyphenyl]phenyl]-N-methylpropanamide;N-[2-fluoro-4-[2-hydroxy-4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylpropanamide
CID 167671290
N-ethyl-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]-N-methylbenzamide
CID 167655552

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one?
The IUPAC name of 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one (CID 167569534) is 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one is CCC1(N(C)c2ccc(-c3ccc(C(=O)CCc4ccc(N)nc4)cc3)cc2F)CC1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one?
The InChIKey is IENNLYXWBPIHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-3-26(14-15-26)30(2)23-11-10-21(16-22(23)27)19-6-8-20(9-7-19)24(31)12-4-18-5-13-25(28)29-17-18/h5-11,13,16-17H,3-4,12,14-15H2,1-2H3,(H2,28,29).
What are the key properties of 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one?
3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one has a molecular weight of 417.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-1-[4-[4-[(1-ethylcyclopropyl)-methylamino]-3-fluorophenyl]phenyl]propan-1-one is sourced from PubChem (CID 167569534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).