3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one

C24H26F4N4O2 — CID 91431980

IUPAC3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCCCCCN1Cc2cc(N3CCN(C(=O)c4cc(F)ccc4C(F)(F)F)CC3)cnc2C1=O
InChIInChI=1S/C24H26F4N4O2/c1-2-3-4-7-32-15-16-12-18(14-29-21(16)23(32)34)30-8-10-31(11-9-30)22(33)19-13-17(25)5-6-20(19)24(26,27)28/h5-6,12-14H,2-4,7-11,15H2,1H3
InChIKeyLOSIGNUEFPOPEE-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.35
Rot. Bonds6

About 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one

3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 91431980) has the molecular formula C24H26F4N4O2 and a molecular weight of 478.49 g/mol. Its IUPAC name is 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID91431980
Molecular FormulaC24H26F4N4O2
Molecular Weight478.49 g/mol
Exact Mass478.20
IUPAC Name3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCCCCCN1Cc2cc(N3CCN(C(=O)c4cc(F)ccc4C(F)(F)F)CC3)cnc2C1=O
InChIInChI=1S/C24H26F4N4O2/c1-2-3-4-7-32-15-16-12-18(14-29-21(16)23(32)34)30-8-10-31(11-9-30)22(33)19-13-17(25)5-6-20(19)24(26,27)28/h5-6,12-14H,2-4,7-11,15H2,1H3
InChIKeyLOSIGNUEFPOPEE-UHFFFAOYSA-N
XLogP4.35
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
CID 174546049
6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-pentylimidazo[1,2-b]pyridazine-2-carboxamide
CID 11691921
[5-fluoro-2-(trifluoromethyl)phenyl]-[4-(1,2,4-triazin-3-yl)piperazin-1-yl]methanone
CID 53493507
2-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]hexanamide
CID 157293005
[4-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 89365600
N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide
CID 11635438
4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde
CID 166706554
N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]heptanamide
CID 66905780
[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 11510565
1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
CID 11328730
2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 44621539
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 91431980) is 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one is CCCCCN1Cc2cc(N3CCN(C(=O)c4cc(F)ccc4C(F)(F)F)CC3)cnc2C1=O.
What is the InChIKey of 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is LOSIGNUEFPOPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O2/c1-2-3-4-7-32-15-16-12-18(14-29-21(16)23(32)34)30-8-10-31(11-9-30)22(33)19-13-17(25)5-6-20(19)24(26,27)28/h5-6,12-14H,2-4,7-11,15H2,1H3.
What are the key properties of 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one?
3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 478.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 91431980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).