(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H21F3N4O3 — CID 163777951

About (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163777951) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 163777951
• Molecular Formula: C19H21F3N4O3
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.16
• IUPAC Name: (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)cc(NC(=O)[C@@H]2[C@@H](c3cn(C)nc3C)[C@H]3O[C@@H]2C[C@@H]3O)n1
• InChI: InChI=1S/C19H21F3N4O3/c1-8-4-10(19(20,21)22)5-14(23-8)24-18(28)16-13-6-12(27)17(29-13)15(16)11-7-26(3)25-9(11)2/h4-5,7,12-13,15-17,27H,6H2,1-3H3,(H,23,24,28)/t12-,13+,15+,16-,17-/m0/s1
• InChIKey: MMCQDEBPXZNQNL-DRBLLZIRSA-N
• XLogP: 2.32
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.40
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163777951) is (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(C(F)(F)F)cc(NC(=O)[C@@H]2[C@@H](c3cn(C)nc3C)[C@H]3O[C@@H]2C[C@@H]3O)n1.

What is the InChIKey of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is MMCQDEBPXZNQNL-DRBLLZIRSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-8-4-10(19(20,21)22)5-14(23-8)24-18(28)16-13-6-12(27)17(29-13)15(16)11-7-26(3)25-9(11)2/h4-5,7,12-13,15-17,27H,6H2,1-3H3,(H,23,24,28)/t12-,13+,15+,16-,17-/m0/s1.

What are the key properties of (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163777951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).