4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C22H21F6N3O4 — CID 170349408

About 4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 170349408) has the molecular formula C22H21F6N3O4 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 170349408
• Molecular Formula: C22H21F6N3O4
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.14
• IUPAC Name: 4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1c([C@H]2[C@@H](C)[C@@](C)(C(F)(F)F)O[C@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(C(F)F)c1F
• InChI: InChI=1S/C22H21F6N3O4/c1-9-14(11-4-5-12(18(24)25)15(23)16(11)34-3)17(35-21(9,2)22(26,27)28)20(33)31-10-6-7-30-13(8-10)19(29)32/h4-9,14,17-18H,1-3H3,(H2,29,32)(H,30,31,33)/t9-,14-,17-,21+/m1/s1
• InChIKey: GHIPFJBYZHWSFJ-IFBXYDTLSA-N
• XLogP: 4.34
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 170349408) is 4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

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

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

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

The InChIKey is GHIPFJBYZHWSFJ-IFBXYDTLSA-N. The full InChI is InChI=1S/C22H21F6N3O4/c1-9-14(11-4-5-12(18(24)25)15(23)16(11)34-3)17(35-21(9,2)22(26,27)28)20(33)31-10-6-7-30-13(8-10)19(29)32/h4-9,14,17-18H,1-3H3,(H2,29,32)(H,30,31,33)/t9-,14-,17-,21+/m1/s1.

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

4-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 4.34, 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)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 170349408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).