4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C23H22F5N3O4 — CID 169046618

About 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169046618) has the molecular formula C23H22F5N3O4 and a molecular weight of 499.44 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 169046618
• Molecular Formula: C23H22F5N3O4
• Molecular Weight: 499.44 g/mol
• Exact Mass: 499.15
• IUPAC Name: 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1c([C@H]2[C@@H](C3CC3)[C@@](C)(C(F)(F)F)O[C@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1F
• InChI: InChI=1S/C23H22F5N3O4/c1-22(23(26,27)28)16(10-3-4-10)15(12-5-6-13(24)17(25)18(12)34-2)19(35-22)21(33)31-11-7-8-30-14(9-11)20(29)32/h5-10,15-16,19H,3-4H2,1-2H3,(H2,29,32)(H,30,31,33)/t15-,16+,19+,22-/m0/s1
• InChIKey: ADJYUTDHUPEPHU-CKKDKOFSSA-N
• XLogP: 3.94
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.44
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169046618) is 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@H]2[C@@H](C3CC3)[C@@](C)(C(F)(F)F)O[C@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1F.

What is the InChIKey of 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is ADJYUTDHUPEPHU-CKKDKOFSSA-N. The full InChI is InChI=1S/C23H22F5N3O4/c1-22(23(26,27)28)16(10-3-4-10)15(12-5-6-13(24)17(25)18(12)34-2)19(35-22)21(33)31-11-7-8-30-14(9-11)20(29)32/h5-10,15-16,19H,3-4H2,1-2H3,(H2,29,32)(H,30,31,33)/t15-,16+,19+,22-/m0/s1.

What are the key properties of 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?

4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 499.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169046618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).