2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone

C16H20F2N2O — CID 65324906

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone
SMILESCNc1c(F)cc(C(=O)N2CCCC3CCCC32)cc1F
InChIInChI=1S/C16H20F2N2O/c1-19-15-12(17)8-11(9-13(15)18)16(21)20-7-3-5-10-4-2-6-14(10)20/h8-10,14,19H,2-7H2,1H3
InChIKeyFPSDGERMRMJXEV-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.41
Rot. Bonds2

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone (PubChem CID 65324906) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone
PubChem CID65324906
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone
SMILESCNc1c(F)cc(C(=O)N2CCCC3CCCC32)cc1F
InChIInChI=1S/C16H20F2N2O/c1-19-15-12(17)8-11(9-13(15)18)16(21)20-7-3-5-10-4-2-6-14(10)20/h8-10,14,19H,2-7H2,1H3
InChIKeyFPSDGERMRMJXEV-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-difluoro-4-hydrazinylphenyl)methanone
CID 82752821
[3,5-difluoro-4-(methylamino)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 63187071
(2-cyclopentylpyrrolidin-1-yl)-[3-fluoro-2-(methylamino)phenyl]methanone
CID 62660514
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028
[3,5-difluoro-4-(methylamino)phenyl]-(4-methylazepan-1-yl)methanone
CID 63626543
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone (CID 65324906) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone is CNc1c(F)cc(C(=O)N2CCCC3CCCC32)cc1F.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone?
The InChIKey is FPSDGERMRMJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-19-15-12(17)8-11(9-13(15)18)16(21)20-7-3-5-10-4-2-6-14(10)20/h8-10,14,19H,2-7H2,1H3.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone has a molecular weight of 294.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3,5-difluoro-4-(methylamino)phenyl]methanone is sourced from PubChem (CID 65324906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).