4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H20F6N4O4 — CID 169046722

About 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169046722) has the molecular formula C21H20F6N4O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 169046722
• Molecular Formula: C21H20F6N4O4
• Molecular Weight: 506.40 g/mol
• Exact Mass: 506.14
• IUPAC Name: 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1cc(C(F)(F)F)ncc1[C@@H]1[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@](C)(C(F)(F)F)[C@@H]1C
• InChI: InChI=1S/C21H20F6N4O4/c1-9-15(11-8-30-14(20(22,23)24)7-13(11)34-3)16(35-19(9,2)21(25,26)27)18(33)31-10-4-5-29-12(6-10)17(28)32/h4-9,15-16H,1-3H3,(H2,28,32)(H,29,31,33)/t9-,15-,16+,19-/m1/s1
• InChIKey: ZFDKPWBFPNAPHH-KRAREHRYSA-N
• XLogP: 3.68
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169046722) is 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1cc(C(F)(F)F)ncc1[C@@H]1[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@](C)(C(F)(F)F)[C@@H]1C.

What is the InChIKey of 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is ZFDKPWBFPNAPHH-KRAREHRYSA-N. The full InChI is InChI=1S/C21H20F6N4O4/c1-9-15(11-8-30-14(20(22,23)24)7-13(11)34-3)16(35-19(9,2)21(25,26)27)18(33)31-10-4-5-29-12(6-10)17(28)32/h4-9,15-16H,1-3H3,(H2,28,32)(H,29,31,33)/t9-,15-,16+,19-/m1/s1.

What are the key properties of 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 506.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3R,4R,5R)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169046722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).