3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

C21H23F2N3O4 — CID 158193084

IUPAC3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILES[2H]c1c(NC(=O)[C@@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccnc1C(N)=O
InChIInChI=1S/C21H23F2N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27/h5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28)/t10-,15-,18+/m0/s1/i9D
InChIKeyFZZUFCCASGNUBQ-UDTXIXTGSA-N
MW420.43 g/mol
LogP3.00
Rot. Bonds5

About 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide

3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 158193084) has the molecular formula C21H23F2N3O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID158193084
Molecular FormulaC21H23F2N3O4
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILES[2H]c1c(NC(=O)[C@@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccnc1C(N)=O
InChIInChI=1S/C21H23F2N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27/h5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28)/t10-,15-,18+/m0/s1/i9D
InChIKeyFZZUFCCASGNUBQ-UDTXIXTGSA-N
XLogP3.00
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046603
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
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,4S,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535781
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
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-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
CID 161144684
(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
(2R,3S,4R)-N-(2-acetyl-4-pyridinyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5,5-trimethyloxolane-2-carboxamide
CID 170407719
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162
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 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 158193084) is 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is [2H]c1c(NC(=O)[C@@H]2OC(C)(C)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccnc1C(N)=O.
What is the InChIKey of 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is FZZUFCCASGNUBQ-UDTXIXTGSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)29-4)18(30-21(10,2)3)20(28)26-11-7-8-25-14(9-11)19(24)27/h5-10,15,18H,1-4H3,(H2,24,27)(H,25,26,28)/t10-,15-,18+/m0/s1/i9D.
What are the key properties of 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide?
3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-4-[[(2R,3S,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 158193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).