(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C20H17F4N3O3 — CID 162711407

IUPAC(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2ccnc(F)c2)[C@H]2O[C@@H]3C[C@@H]2O)n1
InChIInChI=1S/C20H17F4N3O3/c1-9-4-11(20(22,23)24)6-15(26-9)27-17(29)19-8-18(19,10-2-3-25-14(21)5-10)16-12(28)7-13(19)30-16/h2-6,12-13,16,28H,7-8H2,1H3,(H,26,27,29)/t12-,13+,16-,18+,19+/m0/s1
InChIKeyZUMKIYYCJXMGER-PQYPPTLTSA-N
MW423.37 g/mol
LogP2.74
Rot. Bonds3

About (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711407) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711407
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2ccnc(F)c2)[C@H]2O[C@@H]3C[C@@H]2O)n1
InChIInChI=1S/C20H17F4N3O3/c1-9-4-11(20(22,23)24)6-15(26-9)27-17(29)19-8-18(19,10-2-3-25-14(21)5-10)16-12(28)7-13(19)30-16/h2-6,12-13,16,28H,7-8H2,1H3,(H,26,27,29)/t12-,13+,16-,18+,19+/m0/s1
InChIKeyZUMKIYYCJXMGER-PQYPPTLTSA-N
XLogP2.74
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711407) is (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cc1cc(C(F)(F)F)cc(NC(=O)[C@]23C[C@@]2(c2ccnc(F)c2)[C@H]2O[C@@H]3C[C@@H]2O)n1.
What is the InChIKey of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is ZUMKIYYCJXMGER-PQYPPTLTSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-9-4-11(20(22,23)24)6-15(26-9)27-17(29)19-8-18(19,10-2-3-25-14(21)5-10)16-12(28)7-13(19)30-16/h2-6,12-13,16,28H,7-8H2,1H3,(H,26,27,29)/t12-,13+,16-,18+,19+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 423.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).