8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane

C27H26ClF8N5 — CID 157155648

IUPAC8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane
SMILESFc1cnc(Cl)cc1N1C2CCC1CC(C(F)(F)F)C2.[C-]#[N+]c1cc(N2C3CCC2CC(C(F)(F)F)C3)c(F)cn1
InChIInChI=1S/C14H13F4N3.C13H13ClF4N2/c1-19-13-6-12(11(15)7-20-13)21-9-2-3-10(21)5-8(4-9)14(16,17)18;14-12-5-11(10(15)6-19-12)20-8-1-2-9(20)4-7(3-8)13(16,17)18/h6-10H,2-5H2;5-9H,1-4H2
InChIKeyALTSRFDPXQRNCQ-UHFFFAOYSA-N
MW607.98 g/mol
LogP8.26
Rot. Bonds2

About 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane

8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 157155648) has the molecular formula C27H26ClF8N5 and a molecular weight of 607.98 g/mol. Its IUPAC name is 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane
PubChem CID157155648
Molecular FormulaC27H26ClF8N5
Molecular Weight607.98 g/mol
Exact Mass607.17
IUPAC Name8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane
SMILESFc1cnc(Cl)cc1N1C2CCC1CC(C(F)(F)F)C2.[C-]#[N+]c1cc(N2C3CCC2CC(C(F)(F)F)C3)c(F)cn1
InChIInChI=1S/C14H13F4N3.C13H13ClF4N2/c1-19-13-6-12(11(15)7-20-13)21-9-2-3-10(21)5-8(4-9)14(16,17)18;14-12-5-11(10(15)6-19-12)20-8-1-2-9(20)4-7(3-8)13(16,17)18/h6-10H,2-5H2;5-9H,1-4H2
InChIKeyALTSRFDPXQRNCQ-UHFFFAOYSA-N
XLogP8.26
TPSA36.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.98
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 160739521
2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine
CID 160962825
1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid
CID 163368011
5-fluoro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 118008416
2-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 103757124
5-(2-chloro-5-fluoro-4-pyridinyl)-3-cyclopropyl-2-methylindazole
CID 170164813
8-(4-chloro-2-fluorophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62741072
8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770283
2-chloro-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazine
CID 103054322
(2S)-7-chloro-1-cyclopentyl-2,4-dimethyl-2H-pyrido[3,4-b]pyrazin-3-one
CID 118618081
8-[2-(aminomethyl)-5-chlorophenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63763222
3,7-dichloro-5-fluoroisoquinoline
CID 142492499

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane (CID 157155648) is 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane is Fc1cnc(Cl)cc1N1C2CCC1CC(C(F)(F)F)C2.[C-]#[N+]c1cc(N2C3CCC2CC(C(F)(F)F)C3)c(F)cn1.
What is the InChIKey of 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ALTSRFDPXQRNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3.C13H13ClF4N2/c1-19-13-6-12(11(15)7-20-13)21-9-2-3-10(21)5-8(4-9)14(16,17)18;14-12-5-11(10(15)6-19-12)20-8-1-2-9(20)4-7(3-8)13(16,17)18/h6-10H,2-5H2;5-9H,1-4H2.
What are the key properties of 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane?
8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 607.98 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 157155648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).