(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide

C21H22F2N2O4 — CID 170407805

IUPAC(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@@H](C)[C@@H](C)O[C@H]2C(=O)Nc2ccnc(C(C)=O)c2)ccc(F)c1F
InChIInChI=1S/C21H22F2N2O4/c1-10-12(3)29-20(17(10)14-5-6-15(22)18(23)19(14)28-4)21(27)25-13-7-8-24-16(9-13)11(2)26/h5-10,12,17,20H,1-4H3,(H,24,25,27)/t10-,12+,17+,20+/m0/s1
InChIKeyGDBUNNXFBSXMSE-ZBOSTYNHSA-N
MW404.41 g/mol
LogP3.72
Rot. Bonds5

About (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide

(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide (PubChem CID 170407805) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide
PubChem CID170407805
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@@H](C)[C@@H](C)O[C@H]2C(=O)Nc2ccnc(C(C)=O)c2)ccc(F)c1F
InChIInChI=1S/C21H22F2N2O4/c1-10-12(3)29-20(17(10)14-5-6-15(22)18(23)19(14)28-4)21(27)25-13-7-8-24-16(9-13)11(2)26/h5-10,12,17,20H,1-4H3,(H,24,25,27)/t10-,12+,17+,20+/m0/s1
InChIKeyGDBUNNXFBSXMSE-ZBOSTYNHSA-N
XLogP3.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(2R,3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 165176326
(2S,3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407687
(2R,3R,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(2R)-1,2-dihydroxypropan-2-yl]-4-pyridinyl]-4-methoxy-5-methyloxolane-2-carboxamide
CID 166161634
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide
CID 170407893
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170407719
methyl 4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166161613
(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 170407919
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 170407918
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 167221197
3-(3,4-difluoro-2-methoxyphenyl)-4-methyl-5-propan-2-yl-N-pyridin-3-yloxolane-2-carboxamide
CID 175542256
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide?
The IUPAC name of (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide (CID 170407805) is (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide is COc1c([C@H]2[C@@H](C)[C@@H](C)O[C@H]2C(=O)Nc2ccnc(C(C)=O)c2)ccc(F)c1F.
What is the InChIKey of (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide?
The InChIKey is GDBUNNXFBSXMSE-ZBOSTYNHSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-10-12(3)29-20(17(10)14-5-6-15(22)18(23)19(14)28-4)21(27)25-13-7-8-24-16(9-13)11(2)26/h5-10,12,17,20H,1-4H3,(H,24,25,27)/t10-,12+,17+,20+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide?
(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide has a molecular weight of 404.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide is sourced from PubChem (CID 170407805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).