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4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H21F4N3O4 — CID 156535717

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@@H]2C[C@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1C
InChIInChI=1S/C21H21F4N3O4/c1-10-14(22)5-4-12(16(10)31-3)13-9-20(2,21(23,24)25)32-17(13)19(30)28-11-6-7-27-15(8-11)18(26)29/h4-8,13,17H,9H2,1-3H3,(H2,26,29)(H,27,28,30)/t13-,17-,20+/m0/s1
InChIKeyAQJVCYDYCNAPEF-QKMWGZLOSA-N
MW455.41 g/mol
LogP3.47
Rot. Bonds5

About 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 156535717) has the molecular formula C21H21F4N3O4 and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID156535717
Molecular FormulaC21H21F4N3O4
Molecular Weight455.41 g/mol
Exact Mass455.15
IUPAC Name4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@@H]2C[C@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1C
InChIInChI=1S/C21H21F4N3O4/c1-10-14(22)5-4-12(16(10)31-3)13-9-20(2,21(23,24)25)32-17(13)19(30)28-11-6-7-27-15(8-11)18(26)29/h4-8,13,17H,9H2,1-3H3,(H2,26,29)(H,27,28,30)/t13-,17-,20+/m0/s1
InChIKeyAQJVCYDYCNAPEF-QKMWGZLOSA-N
XLogP3.47
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 156535717) is 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@@H]2C[C@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1C.
What is the InChIKey of 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is AQJVCYDYCNAPEF-QKMWGZLOSA-N. The full InChI is InChI=1S/C21H21F4N3O4/c1-10-14(22)5-4-12(16(10)31-3)13-9-20(2,21(23,24)25)32-17(13)19(30)28-11-6-7-27-15(8-11)18(26)29/h4-8,13,17H,9H2,1-3H3,(H2,26,29)(H,27,28,30)/t13-,17-,20+/m0/s1.
What are the key properties of 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 455.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 156535717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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