6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H20F5N3O4 — CID 169047170

IUPAC6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@@H](C(=O)Nc3cccc(C(N)=O)n3)O[C@@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C21H20F5N3O4/c1-9-14(10-7-8-11(22)15(23)16(10)32-3)17(33-20(9,2)21(24,25)26)19(31)29-13-6-4-5-12(28-13)18(27)30/h4-9,14,17H,1-3H3,(H2,27,30)(H,28,29,31)/t9-,14+,17+,20-/m1/s1
InChIKeyQPURUMKJNZYDSU-MKRNUISJSA-N
MW473.40 g/mol
LogP3.55
Rot. Bonds5

About 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169047170) has the molecular formula C21H20F5N3O4 and a molecular weight of 473.40 g/mol. Its IUPAC name is 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID169047170
Molecular FormulaC21H20F5N3O4
Molecular Weight473.40 g/mol
Exact Mass473.14
IUPAC Name6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@@H](C(=O)Nc3cccc(C(N)=O)n3)O[C@@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C21H20F5N3O4/c1-9-14(10-7-8-11(22)15(23)16(10)32-3)17(33-20(9,2)21(24,25)26)19(31)29-13-6-4-5-12(28-13)18(27)30/h4-9,14,17H,1-3H3,(H2,27,30)(H,28,29,31)/t9-,14+,17+,20-/m1/s1
InChIKeyQPURUMKJNZYDSU-MKRNUISJSA-N
XLogP3.55
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169047170) is 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@H]2[C@@H](C(=O)Nc3cccc(C(N)=O)n3)O[C@@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F.
What is the InChIKey of 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is QPURUMKJNZYDSU-MKRNUISJSA-N. The full InChI is InChI=1S/C21H20F5N3O4/c1-9-14(10-7-8-11(22)15(23)16(10)32-3)17(33-20(9,2)21(24,25)26)19(31)29-13-6-4-5-12(28-13)18(27)30/h4-9,14,17H,1-3H3,(H2,27,30)(H,28,29,31)/t9-,14+,17+,20-/m1/s1.
What are the key properties of 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 473.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169047170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).