3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one

C27H21F3N4O3 — CID 161391679

IUPAC3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one
SMILESCC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)CCc2noc(C3=CCc4ncccc43)n2)c1=O
InChIInChI=1S/C27H21F3N4O3/c1-16(17-6-8-18(9-7-17)27(28,29)30)34-15-3-5-21(26(34)36)23(35)12-13-24-32-25(37-33-24)20-10-11-22-19(20)4-2-14-31-22/h2-10,14-16H,11-13H2,1H3
InChIKeyVTBKRRBKMPYCKR-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.06
Rot. Bonds7

About 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one

3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one (PubChem CID 161391679) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one
PubChem CID161391679
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC Name3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one
SMILESCC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)CCc2noc(C3=CCc4ncccc43)n2)c1=O
InChIInChI=1S/C27H21F3N4O3/c1-16(17-6-8-18(9-7-17)27(28,29)30)34-15-3-5-21(26(34)36)23(35)12-13-24-32-25(37-33-24)20-10-11-22-19(20)4-2-14-31-22/h2-10,14-16H,11-13H2,1H3
InChIKeyVTBKRRBKMPYCKR-UHFFFAOYSA-N
XLogP5.06
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one?
The IUPAC name of 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one (CID 161391679) is 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one.
What is the SMILES notation for 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one?
The canonical SMILES for 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one is CC(c1ccc(C(F)(F)F)cc1)n1cccc(C(=O)CCc2noc(C3=CCc4ncccc43)n2)c1=O.
What is the InChIKey of 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one?
The InChIKey is VTBKRRBKMPYCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-16(17-6-8-18(9-7-17)27(28,29)30)34-15-3-5-21(26(34)36)23(35)12-13-24-32-25(37-33-24)20-10-11-22-19(20)4-2-14-31-22/h2-10,14-16H,11-13H2,1H3.
What are the key properties of 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one?
3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one has a molecular weight of 506.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]propanoyl]-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one is sourced from PubChem (CID 161391679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).