[3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C40H37Cl2FN8O3S2 — CID 159581530

IUPAC[3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(F)(c1ncccc1Cl)C2.O=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(O)(c1ncccc1Cl)C2
InChIInChI=1S/C20H18ClFN4OS.C20H19ClN4O2S/c21-16-2-1-5-23-18(16)20(22)7-14-3-4-15(8-20)26(14)19(27)12-6-17(28-11-12)13-9-24-25-10-13;21-16-2-1-5-22-18(16)20(27)7-14-3-4-15(8-20)25(14)19(26)12-6-17(28-11-12)13-9-23-24-10-13/h1-2,5-6,9-11,14-15H,3-4,7-8H2,(H,24,25);1-2,5-6,9-11,14-15,27H,3-4,7-8H2,(H,23,24)
InChIKeyMJBQJLGUFPYWDV-UHFFFAOYSA-N
MW831.83 g/mol
LogP8.66
Rot. Bonds6

About [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

[3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 159581530) has the molecular formula C40H37Cl2FN8O3S2 and a molecular weight of 831.83 g/mol. Its IUPAC name is [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID159581530
Molecular FormulaC40H37Cl2FN8O3S2
Molecular Weight831.83 g/mol
Exact Mass830.18
IUPAC Name[3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(F)(c1ncccc1Cl)C2.O=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(O)(c1ncccc1Cl)C2
InChIInChI=1S/C20H18ClFN4OS.C20H19ClN4O2S/c21-16-2-1-5-23-18(16)20(22)7-14-3-4-15(8-20)26(14)19(27)12-6-17(28-11-12)13-9-24-25-10-13;21-16-2-1-5-22-18(16)20(27)7-14-3-4-15(8-20)25(14)19(26)12-6-17(28-11-12)13-9-23-24-10-13/h1-2,5-6,9-11,14-15H,3-4,7-8H2,(H,24,25);1-2,5-6,9-11,14-15,27H,3-4,7-8H2,(H,23,24)
InChIKeyMJBQJLGUFPYWDV-UHFFFAOYSA-N
XLogP8.66
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.83
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 159581530) is [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is O=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(F)(c1ncccc1Cl)C2.O=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(O)(c1ncccc1Cl)C2.
What is the InChIKey of [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is MJBQJLGUFPYWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4OS.C20H19ClN4O2S/c21-16-2-1-5-23-18(16)20(22)7-14-3-4-15(8-20)26(14)19(27)12-6-17(28-11-12)13-9-24-25-10-13;21-16-2-1-5-22-18(16)20(27)7-14-3-4-15(8-20)25(14)19(26)12-6-17(28-11-12)13-9-23-24-10-13/h1-2,5-6,9-11,14-15H,3-4,7-8H2,(H,24,25);1-2,5-6,9-11,14-15,27H,3-4,7-8H2,(H,23,24).
What are the key properties of [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
[3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 831.83 g/mol, XLogP of 8.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-2-pyridinyl)-3-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone;[3-(3-chloro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 159581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).