(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide

C22H25F2N3O4 — CID 170407952

IUPAC(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1nc(C(F)F)ccc1[C@H]1[C@H](C(=O)Nc2ccnc(C(C)=O)c2)OC(C)(C)[C@H]1C
InChIInChI=1S/C22H25F2N3O4/c1-11-17(14-6-7-15(19(23)24)27-21(14)30-5)18(31-22(11,3)4)20(29)26-13-8-9-25-16(10-13)12(2)28/h6-11,17-19H,1-5H3,(H,25,26,29)/t11-,17-,18+/m0/s1
InChIKeyAYSQIUABGOLEGL-FJNPEDAXSA-N
MW433.46 g/mol
LogP4.16
Rot. Bonds6

About (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide

(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 170407952) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID170407952
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1nc(C(F)F)ccc1[C@H]1[C@H](C(=O)Nc2ccnc(C(C)=O)c2)OC(C)(C)[C@H]1C
InChIInChI=1S/C22H25F2N3O4/c1-11-17(14-6-7-15(19(23)24)27-21(14)30-5)18(31-22(11,3)4)20(29)26-13-8-9-25-16(10-13)12(2)28/h6-11,17-19H,1-5H3,(H,25,26,29)/t11-,17-,18+/m0/s1
InChIKeyAYSQIUABGOLEGL-FJNPEDAXSA-N
XLogP4.16
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R,3R,4S,5S)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046865
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170407719
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 170407918
(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methylphenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 170407919
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
(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
4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 157449935
(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-[[(2R,3R,4R,5S)-3-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 170349408
3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 158193084
4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046672
(3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(4-fluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide;carbonyl difluoride
CID 159394573

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide (CID 170407952) is (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is COc1nc(C(F)F)ccc1[C@H]1[C@H](C(=O)Nc2ccnc(C(C)=O)c2)OC(C)(C)[C@H]1C.
What is the InChIKey of (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is AYSQIUABGOLEGL-FJNPEDAXSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-11-17(14-6-7-15(19(23)24)27-21(14)30-5)18(31-22(11,3)4)20(29)26-13-8-9-25-16(10-13)12(2)28/h6-11,17-19H,1-5H3,(H,25,26,29)/t11-,17-,18+/m0/s1.
What are the key properties of (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
(2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-N-(2-acetyl-4-pyridinyl)-3-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 170407952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).