N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide

C23H21ClFN3O2 — CID 167638558

IUPACN-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3)nc2)cc1Cl
InChIInChI=1S/C23H21ClFN3O2/c1-3-23(30)28(2)20-9-7-16(12-18(20)24)17-6-8-19(26-14-17)21(29)10-4-15-5-11-22(25)27-13-15/h5-9,11-14H,3-4,10H2,1-2H3
InChIKeyNKIAYFHDLKMAHN-UHFFFAOYSA-N
MW425.89 g/mol
LogP5.12
Rot. Bonds7

About N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide

N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide (PubChem CID 167638558) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
PubChem CID167638558
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC NameN-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3)nc2)cc1Cl
InChIInChI=1S/C23H21ClFN3O2/c1-3-23(30)28(2)20-9-7-16(12-18(20)24)17-6-8-19(26-14-17)21(29)10-4-15-5-11-22(25)27-13-15/h5-9,11-14H,3-4,10H2,1-2H3
InChIKeyNKIAYFHDLKMAHN-UHFFFAOYSA-N
XLogP5.12
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-[6-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167705958
N-[2-chloro-4-[6-[2-(1,3-oxazol-2-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167703189
N-[2-chloro-4-[6-[2-(1-methylpyrazol-4-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167596989
N-[4-[6-[3-(6-amino-3-pyridinyl)propanoyl]-3-pyridinyl]-3-fluorophenyl]-N-methylpropanamide
CID 167571065
N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-hydroxyphenyl]-2-fluorophenyl]-N-methylpropanamide
CID 167711956
N-[4-[4-[3-(6-chloro-3-pyridinyl)propanoyl]-3-methoxyphenyl]-2-fluorophenyl]-N-methylpropanamide
CID 167542746
N-[4-[4-[3-(6-fluoro-3-pyridinyl)propanoyl]-2-hydroxyphenyl]phenyl]-N-methylpropanamide
CID 167543424
N-[2-fluoro-4-[3-hydroxy-4-[3-(6-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylpropanamide
CID 167660370
N-[4-[4-[3-(6-amino-3-pyridinyl)propanoyl]-3-chlorophenyl]phenyl]-N-methylpropanamide
CID 167616132
N-[4-[6-[3-(6-amino-3-pyridinyl)propanoyl]-3-pyridinyl]-2-fluoro-3-methylphenyl]-N-methylpropanamide;N-[4-[6-[3-(6-chloro-3-pyridinyl)propanoyl]-3-pyridinyl]-2-fluoro-3-methylphenyl]-N-methylpropanamide;N-[2-fluoro-4-[6-[3-(2-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]-3-methylphenyl]-N-methylpropanamide;N-[2-fluoro-3-methyl-4-[6-[3-(6-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167586057
N-[2,3-difluoro-4-[6-[3-(2-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide
CID 167701771
N-[4-[3-chloro-4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylpropanamide
CID 167558203

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide (CID 167638558) is N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3)nc2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
The InChIKey is NKIAYFHDLKMAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-3-23(30)28(2)20-9-7-16(12-18(20)24)17-6-8-19(26-14-17)21(29)10-4-15-5-11-22(25)27-13-15/h5-9,11-14H,3-4,10H2,1-2H3.
What are the key properties of N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide?
N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide has a molecular weight of 425.89 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[6-[3-(6-fluoro-3-pyridinyl)propanoyl]-3-pyridinyl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 167638558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).