(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C20H20F5N3O3 — CID 176882162

IUPAC(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(N)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C20H20F5N3O3/c1-9-14(11-4-5-12(21)15(22)16(11)30-3)17(31-19(9,2)20(23,24)25)18(29)28-10-6-7-27-13(26)8-10/h4-9,14,17H,1-3H3,(H3,26,27,28,29)/t9-,14-,17+,19+/m1/s1
InChIKeyHNCYSKCZYRVAQG-DIBVBMKDSA-N
MW445.39 g/mol
LogP4.03
Rot. Bonds4

About (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 176882162) has the molecular formula C20H20F5N3O3 and a molecular weight of 445.39 g/mol. Its IUPAC name is (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID176882162
Molecular FormulaC20H20F5N3O3
Molecular Weight445.39 g/mol
Exact Mass445.14
IUPAC Name(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(N)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C20H20F5N3O3/c1-9-14(11-4-5-12(21)15(22)16(11)30-3)17(31-19(9,2)20(23,24)25)18(29)28-10-6-7-27-13(26)8-10/h4-9,14,17H,1-3H3,(H3,26,27,28,29)/t9-,14-,17+,19+/m1/s1
InChIKeyHNCYSKCZYRVAQG-DIBVBMKDSA-N
XLogP4.03
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 176882162) is (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(N)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F.
What is the InChIKey of (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is HNCYSKCZYRVAQG-DIBVBMKDSA-N. The full InChI is InChI=1S/C20H20F5N3O3/c1-9-14(11-4-5-12(21)15(22)16(11)30-3)17(31-19(9,2)20(23,24)25)18(29)28-10-6-7-27-13(26)8-10/h4-9,14,17H,1-3H3,(H3,26,27,28,29)/t9-,14-,17+,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 445.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 176882162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).