(2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide

C21H24F3N3O4 — CID 170395781

IUPAC(2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3cnc(CO)nc3)OC(C)(C)[C@@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C21H24F3N3O4/c1-10-15(12-5-6-13(22)16(19(23)24)17(12)30-4)18(31-21(10,2)3)20(29)27-11-7-25-14(9-28)26-8-11/h5-8,10,15,18-19,28H,9H2,1-4H3,(H,27,29)/t10-,15-,18+/m1/s1
InChIKeyUTMFHLWXIJLFNH-TZOQJCELSA-N
MW439.43 g/mol
LogP3.59
Rot. Bonds6

About (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide

(2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 170395781) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID170395781
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name(2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3cnc(CO)nc3)OC(C)(C)[C@@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C21H24F3N3O4/c1-10-15(12-5-6-13(22)16(19(23)24)17(12)30-4)18(31-21(10,2)3)20(29)27-11-7-25-14(9-28)26-8-11/h5-8,10,15,18-19,28H,9H2,1-4H3,(H,27,29)/t10-,15-,18+/m1/s1
InChIKeyUTMFHLWXIJLFNH-TZOQJCELSA-N
XLogP3.59
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide with MolForge

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Related Compounds

(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170395777
5-[[(3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 166160650
(2R,3S,4S)-N-[6-[(1S)-1,2-dihydroxyethyl]-3-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 170395688
(2R,3S,4S,5R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166158994
(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1S)-2-fluoro-1-hydroxyethyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170395744
(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R,2R)-1,2-dihydroxypropyl]-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170395646
(2S,3R,4R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 166160259
(2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166161190
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166583806
(2S,3R,4R)-N-[6-[(1R)-1,2-dihydroxyethyl]-3-pyridinyl]-3-(2-methoxy-3,4-dimethylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 166159109
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170959238

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide (CID 170395781) is (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3cnc(CO)nc3)OC(C)(C)[C@@H]2C)ccc(F)c1C(F)F.
What is the InChIKey of (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is UTMFHLWXIJLFNH-TZOQJCELSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-10-15(12-5-6-13(22)16(19(23)24)17(12)30-4)18(31-21(10,2)3)20(29)27-11-7-25-14(9-28)26-8-11/h5-8,10,15,18-19,28H,9H2,1-4H3,(H,27,29)/t10-,15-,18+/m1/s1.
What are the key properties of (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide?
(2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[2-(hydroxymethyl)pyrimidin-5-yl]-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 170395781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).