4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H21F4N3O4 — CID 157449935

IUPAC4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C21H21F4N3O4/c1-9-14(11-4-5-12(22)15(23)16(11)31-20(24)25)17(32-21(9,2)3)19(30)28-10-6-7-27-13(8-10)18(26)29/h4-9,14,17,20H,1-3H3,(H2,26,29)(H,27,28,30)/t9-,14+,17+/m1/s1
InChIKeyBSRIESNFEZKFLX-ZVTRXGDXSA-N
MW455.41 g/mol
LogP3.60
Rot. Bonds6

About 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 157449935) has the molecular formula C21H21F4N3O4 and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID157449935
Molecular FormulaC21H21F4N3O4
Molecular Weight455.41 g/mol
Exact Mass455.15
IUPAC Name4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)OC1(C)C
InChIInChI=1S/C21H21F4N3O4/c1-9-14(11-4-5-12(22)15(23)16(11)31-20(24)25)17(32-21(9,2)3)19(30)28-10-6-7-27-13(8-10)18(26)29/h4-9,14,17,20H,1-3H3,(H2,26,29)(H,27,28,30)/t9-,14+,17+/m1/s1
InChIKeyBSRIESNFEZKFLX-ZVTRXGDXSA-N
XLogP3.60
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
(2R,3S,4R)-N-(3-carbamoyl-4-fluorophenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 159071067
4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535697
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,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535781
5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166161174
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
(2R,3R,4S,5S)-N-(3-carbamoylphenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 156535680
(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-[[(2R,3R,4R,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxamide
CID 169047081

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 157449935) is 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is C[C@@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@@H](C(=O)Nc2ccnc(C(N)=O)c2)OC1(C)C.
What is the InChIKey of 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is BSRIESNFEZKFLX-ZVTRXGDXSA-N. The full InChI is InChI=1S/C21H21F4N3O4/c1-9-14(11-4-5-12(22)15(23)16(11)31-20(24)25)17(32-21(9,2)3)19(30)28-10-6-7-27-13(8-10)18(26)29/h4-9,14,17,20H,1-3H3,(H2,26,29)(H,27,28,30)/t9-,14+,17+/m1/s1.
What are the key properties of 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 455.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,4R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 157449935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).