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

C20H21F3N4O4 — CID 156535810

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

4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 156535810) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 156535810
• Molecular Formula: C20H21F3N4O4
• Molecular Weight: 438.41 g/mol
• Exact Mass: 438.15
• IUPAC Name: 4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1cccnc1[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/C20H21F3N4O4/c1-10-14(15-13(30-3)5-4-7-26-15)16(31-19(10,2)20(21,22)23)18(29)27-11-6-8-25-12(9-11)17(24)28/h4-10,14,16H,1-3H3,(H2,24,28)(H,25,27,29)/t10-,14-,16-,19-/m0/s1
• InChIKey: KVHTVJAKYWCAEH-IJAQBYFRSA-N
• XLogP: 2.66
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.41
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 156535810) is 4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

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

The canonical SMILES for 4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1cccnc1[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,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is KVHTVJAKYWCAEH-IJAQBYFRSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-10-14(15-13(30-3)5-4-7-26-15)16(31-19(10,2)20(21,22)23)18(29)27-11-6-8-25-12(9-11)17(24)28/h4-10,14,16H,1-3H3,(H2,24,28)(H,25,27,29)/t10-,14-,16-,19-/m0/s1.

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

4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S,4S,5S)-3-(3-methoxy-2-pyridinyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 156535810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).