(2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide

C22H26F2N2O5S — CID 167211641

IUPAC(2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide
SMILESCCOc1c(C2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O5S/c1-6-30-19-14(7-8-15(23)18(19)24)17-12(2)22(3,4)31-20(17)21(27)26-13-9-10-25-16(11-13)32(5,28)29/h7-12,17,20H,6H2,1-5H3,(H,25,26,27)/t12-,17?,20+/m1/s1
InChIKeyPBMCPYKRADDRFF-QSWKSRNHSA-N
MW468.52 g/mol
LogP3.70
Rot. Bonds6

About (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide

(2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide (PubChem CID 167211641) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide
PubChem CID167211641
Molecular FormulaC22H26F2N2O5S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name(2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide
SMILESCCOc1c(C2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F
InChIInChI=1S/C22H26F2N2O5S/c1-6-30-19-14(7-8-15(23)18(19)24)17-12(2)22(3,4)31-20(17)21(27)26-13-9-10-25-16(11-13)32(5,28)29/h7-12,17,20H,6H2,1-5H3,(H,25,26,27)/t12-,17?,20+/m1/s1
InChIKeyPBMCPYKRADDRFF-QSWKSRNHSA-N
XLogP3.70
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160813
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
(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
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211627
(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211540
(3S,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167211885
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170407719
4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 157449935
(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
3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 158193084

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide?
The IUPAC name of (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide (CID 167211641) is (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide is CCOc1c(C2[C@@H](C(=O)Nc3ccnc(S(C)(=O)=O)c3)OC(C)(C)[C@@H]2C)ccc(F)c1F.
What is the InChIKey of (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide?
The InChIKey is PBMCPYKRADDRFF-QSWKSRNHSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-6-30-19-14(7-8-15(23)18(19)24)17-12(2)22(3,4)31-20(17)21(27)26-13-9-10-25-16(11-13)32(5,28)29/h7-12,17,20H,6H2,1-5H3,(H,25,26,27)/t12-,17?,20+/m1/s1.
What are the key properties of (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide?
(2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyl-N-(2-methylsulfonyl-4-pyridinyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).