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

C20H19F4N3O4 — CID 169046967

IUPAC4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2C[C@@H](C(F)(F)F)O[C@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1C
InChIInChI=1S/C20H19F4N3O4/c1-9-13(21)4-3-11(16(9)30-2)12-8-15(20(22,23)24)31-17(12)19(29)27-10-5-6-26-14(7-10)18(25)28/h3-7,12,15,17H,8H2,1-2H3,(H2,25,28)(H,26,27,29)/t12-,15+,17-/m1/s1
InChIKeyBLISRMSEJGYPEI-ISTRZQFTSA-N
MW441.38 g/mol
LogP3.08
Rot. Bonds5

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

4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169046967) has the molecular formula C20H19F4N3O4 and a molecular weight of 441.38 g/mol. Its IUPAC name is 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID169046967
Molecular FormulaC20H19F4N3O4
Molecular Weight441.38 g/mol
Exact Mass441.13
IUPAC Name4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2C[C@@H](C(F)(F)F)O[C@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1C
InChIInChI=1S/C20H19F4N3O4/c1-9-13(21)4-3-11(16(9)30-2)12-8-15(20(22,23)24)31-17(12)19(29)27-10-5-6-26-14(7-10)18(25)28/h3-7,12,15,17H,8H2,1-2H3,(H2,25,28)(H,26,27,29)/t12-,15+,17-/m1/s1
InChIKeyBLISRMSEJGYPEI-ISTRZQFTSA-N
XLogP3.08
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169046967) is 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@H]2C[C@@H](C(F)(F)F)O[C@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1C.
What is the InChIKey of 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is BLISRMSEJGYPEI-ISTRZQFTSA-N. The full InChI is InChI=1S/C20H19F4N3O4/c1-9-13(21)4-3-11(16(9)30-2)12-8-15(20(22,23)24)31-17(12)19(29)27-10-5-6-26-14(7-10)18(25)28/h3-7,12,15,17H,8H2,1-2H3,(H2,25,28)(H,26,27,29)/t12-,15+,17-/m1/s1.
What are the key properties of 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 441.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169046967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).