(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide

C22H22F4N2O4 — CID 170407893

IUPAC(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@](C)(C(C)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(C)=O)c2)ccc(F)c1F
InChIInChI=1S/C22H22F4N2O4/c1-11(29)16-9-12(7-8-27-16)28-20(30)19-14(10-21(2,32-19)22(3,25)26)13-5-6-15(23)17(24)18(13)31-4/h5-9,14,19H,10H2,1-4H3,(H,27,28,30)/t14-,19+,21-/m1/s1
InChIKeyMDFMBSRJYYOHDN-XWRIVVANSA-N
MW454.42 g/mol
LogP4.50
Rot. Bonds6

About (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide

(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide (PubChem CID 170407893) has the molecular formula C22H22F4N2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide
PubChem CID170407893
Molecular FormulaC22H22F4N2O4
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC Name(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@](C)(C(C)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(C)=O)c2)ccc(F)c1F
InChIInChI=1S/C22H22F4N2O4/c1-11(29)16-9-12(7-8-27-16)28-20(30)19-14(10-21(2,32-19)22(3,25)26)13-5-6-15(23)17(24)18(13)31-4/h5-9,14,19H,10H2,1-4H3,(H,27,28,30)/t14-,19+,21-/m1/s1
InChIKeyMDFMBSRJYYOHDN-XWRIVVANSA-N
XLogP4.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212315
4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535717
(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,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159688
4-[[(2S,3R)-3-(3-chloro-4-fluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156545946
(2R,3R,4R,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyloxolane-2-carboxamide
CID 170407805
4-[[(2S,3R,5R)-3-(2,4-difluoro-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046918
(2S,3R,5S)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211891
(2S,3R,5S)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(2-ethoxy-3,4-difluorophenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211894
4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide
CID 176860431
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,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046975

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide (CID 170407893) is (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide is COc1c([C@H]2C[C@](C)(C(C)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(C)=O)c2)ccc(F)c1F.
What is the InChIKey of (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide?
The InChIKey is MDFMBSRJYYOHDN-XWRIVVANSA-N. The full InChI is InChI=1S/C22H22F4N2O4/c1-11(29)16-9-12(7-8-27-16)28-20(30)19-14(10-21(2,32-19)22(3,25)26)13-5-6-15(23)17(24)18(13)31-4/h5-9,14,19H,10H2,1-4H3,(H,27,28,30)/t14-,19+,21-/m1/s1.
What are the key properties of (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide?
(2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide has a molecular weight of 454.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-N-(2-acetyl-4-pyridinyl)-5-(1,1-difluoroethyl)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 170407893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).