4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C22H22F5N3O4 — CID 169046975

IUPAC4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCC[C@H]1[C@@H](c2ccc(F)c(F)c2OC)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C22H22F5N3O4/c1-4-12-15(11-5-6-13(23)16(24)17(11)33-3)18(34-21(12,2)22(25,26)27)20(32)30-10-7-8-29-14(9-10)19(28)31/h5-9,12,15,18H,4H2,1-3H3,(H2,28,31)(H,29,30,32)/t12-,15+,18-,21+/m0/s1
InChIKeyHAJIQSQNYDCASS-BGJSMJEVSA-N
MW487.43 g/mol
LogP3.94
Rot. Bonds6

About 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 169046975) has the molecular formula C22H22F5N3O4 and a molecular weight of 487.43 g/mol. Its IUPAC name is 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID169046975
Molecular FormulaC22H22F5N3O4
Molecular Weight487.43 g/mol
Exact Mass487.15
IUPAC Name4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCC[C@H]1[C@@H](c2ccc(F)c(F)c2OC)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C22H22F5N3O4/c1-4-12-15(11-5-6-13(23)16(24)17(11)33-3)18(34-21(12,2)22(25,26)27)20(32)30-10-7-8-29-14(9-10)19(28)31/h5-9,12,15,18H,4H2,1-3H3,(H2,28,31)(H,29,30,32)/t12-,15+,18-,21+/m0/s1
InChIKeyHAJIQSQNYDCASS-BGJSMJEVSA-N
XLogP3.94
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R,3R,4R,5S)-4-cyclopropyl-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046618
4-[[(2R,3R,4S,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535781
4-[[(2R,3S,4R,5S)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046716
4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
4-[[(2S,3S,4R,5R)-3-(5-deuterio-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047029
(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
3-deuterio-4-[[(2S,3R,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047154
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
4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047035
4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047134
4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159464
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 169046975) is 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is CC[C@H]1[C@@H](c2ccc(F)c(F)c2OC)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is HAJIQSQNYDCASS-BGJSMJEVSA-N. The full InChI is InChI=1S/C22H22F5N3O4/c1-4-12-15(11-5-6-13(23)16(24)17(11)33-3)18(34-21(12,2)22(25,26)27)20(32)30-10-7-8-29-14(9-10)19(28)31/h5-9,12,15,18H,4H2,1-3H3,(H2,28,31)(H,29,30,32)/t12-,15+,18-,21+/m0/s1.
What are the key properties of 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 169046975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).