2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C48H51F3N6S3 — CID 159672308

IUPAC2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESCc1cc(-c2cc(C3CC4CCC3N4)cnc2F)cs1.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)s1.Cc1csc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIInChI=1S/3C16H17FN2S/c1-9-2-5-15(20-9)13-6-10(8-18-16(13)17)12-7-11-3-4-14(12)19-11;1-9-4-11(8-20-9)14-5-10(7-18-16(14)17)13-6-12-2-3-15(13)19-12;1-9-4-15(20-8-9)13-5-10(7-18-16(13)17)12-6-11-2-3-14(12)19-11/h2,5-6,8,11-12,14,19H,3-4,7H2,1H3;4-5,7-8,12-13,15,19H,2-3,6H2,1H3;4-5,7-8,11-12,14,19H,2-3,6H2,1H3
InChIKeyMUDOMZZXZKMMQL-UHFFFAOYSA-N
MW865.17 g/mol
LogP11.60
Rot. Bonds6

About 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 159672308) has the molecular formula C48H51F3N6S3 and a molecular weight of 865.17 g/mol. Its IUPAC name is 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID159672308
Molecular FormulaC48H51F3N6S3
Molecular Weight865.17 g/mol
Exact Mass864.33
IUPAC Name2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESCc1cc(-c2cc(C3CC4CCC3N4)cnc2F)cs1.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)s1.Cc1csc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIInChI=1S/3C16H17FN2S/c1-9-2-5-15(20-9)13-6-10(8-18-16(13)17)12-7-11-3-4-14(12)19-11;1-9-4-11(8-20-9)14-5-10(7-18-16(14)17)13-6-12-2-3-15(13)19-12;1-9-4-15(20-8-9)13-5-10(7-18-16(13)17)12-6-11-2-3-14(12)19-11/h2,5-6,8,11-12,14,19H,3-4,7H2,1H3;4-5,7-8,12-13,15,19H,2-3,6H2,1H3;4-5,7-8,11-12,14,19H,2-3,6H2,1H3
InChIKeyMUDOMZZXZKMMQL-UHFFFAOYSA-N
XLogP11.60
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.17
LogP ≤ 511.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 10901613
(1R,2R,4S)-2-(6-fluoro-5-phenyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 11197491
2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45263788
(1R,2R,4S)-2-(5,6-difluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11830689
2-[6-fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 71462289
(1R,2R,4R)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 23955938
(1R,4R)-2-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 122384669
2-[6-chloro-5-(4-chlorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 75113144
ethane;2-(5-thiophen-2-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 160751361
5-(7-azabicyclo[2.2.1]heptan-2-yl)pyridine-2-carbonitrile
CID 89127055
4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
CID 159742361
3-[5-[(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-3-pyridinyl]aniline;dihydrochloride
CID 45378953

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 159672308) is 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)cs1.Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)s1.Cc1csc(-c2cc(C3CC4CCC3N4)cnc2F)c1.
What is the InChIKey of 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is MUDOMZZXZKMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H17FN2S/c1-9-2-5-15(20-9)13-6-10(8-18-16(13)17)12-7-11-3-4-14(12)19-11;1-9-4-11(8-20-9)14-5-10(7-18-16(14)17)13-6-12-2-3-15(13)19-12;1-9-4-15(20-8-9)13-5-10(7-18-16(13)17)12-6-11-2-3-14(12)19-11/h2,5-6,8,11-12,14,19H,3-4,7H2,1H3;4-5,7-8,12-13,15,19H,2-3,6H2,1H3;4-5,7-8,11-12,14,19H,2-3,6H2,1H3.
What are the key properties of 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 865.17 g/mol, XLogP of 11.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-(4-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;2-[6-fluoro-5-(5-methylthiophen-3-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 159672308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).