4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H23F2N3O4 — CID 169046603

IUPAC4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@@H]2C(C)C(C)(C)O[C@@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1F
InChIInChI=1S/C21H23F2N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27/h5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28)/t10?,15-,18-/m0/s1
InChIKeyFZZUFCCASGNUBQ-WANICVCDSA-N
MW419.43 g/mol
LogP3.00
Rot. Bonds5

About 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169046603) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID169046603
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@@H]2C(C)C(C)(C)O[C@@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1F
InChIInChI=1S/C21H23F2N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27/h5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28)/t10?,15-,18-/m0/s1
InChIKeyFZZUFCCASGNUBQ-WANICVCDSA-N
XLogP3.00
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169046603) is 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@@H]2C(C)C(C)(C)O[C@@H]2C(=O)Nc2ccnc(C(N)=O)c2)ccc(F)c1F.
What is the InChIKey of 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is FZZUFCCASGNUBQ-WANICVCDSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27/h5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28)/t10?,15-,18-/m0/s1.
What are the key properties of 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169046603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).