(2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide

C21H22F5N3O4 — CID 156750321

IUPAC(2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide
SMILESCCOc1c([C@@H]2CO[C@H](C(F)(F)F)[C@@H]2C)ccc(F)c1F.NC(=O)c1cc(NC=O)ccn1
InChIInChI=1S/C14H15F5O2.C7H7N3O2/c1-3-20-12-8(4-5-10(15)11(12)16)9-6-21-13(7(9)2)14(17,18)19;8-7(12)6-3-5(10-4-11)1-2-9-6/h4-5,7,9,13H,3,6H2,1-2H3;1-4H,(H2,8,12)(H,9,10,11)/t7-,9-,13+;/m1./s1
InChIKeyCIEHUVUOJCDPQZ-CTWKQVAXSA-N
MW475.41 g/mol
LogP3.79
Rot. Bonds6

About (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide

(2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide (PubChem CID 156750321) has the molecular formula C21H22F5N3O4 and a molecular weight of 475.41 g/mol. Its IUPAC name is (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide
PubChem CID156750321
Molecular FormulaC21H22F5N3O4
Molecular Weight475.41 g/mol
Exact Mass475.15
IUPAC Name(2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide
SMILESCCOc1c([C@@H]2CO[C@H](C(F)(F)F)[C@@H]2C)ccc(F)c1F.NC(=O)c1cc(NC=O)ccn1
InChIInChI=1S/C14H15F5O2.C7H7N3O2/c1-3-20-12-8(4-5-10(15)11(12)16)9-6-21-13(7(9)2)14(17,18)19;8-7(12)6-3-5(10-4-11)1-2-9-6/h4-5,7,9,13H,3,6H2,1-2H3;1-4H,(H2,8,12)(H,9,10,11)/t7-,9-,13+;/m1./s1
InChIKeyCIEHUVUOJCDPQZ-CTWKQVAXSA-N
XLogP3.79
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]formamide;4-(4-fluoro-2-methoxy-3-methylphenyl)-3-methyl-2-(trifluoromethyl)oxolane
CID 166159007
4-[[(2S,3R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 166159688
6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane
CID 177218443
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
4-[[(2R,3R,5S)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046967
4-[[(2S,3S,4R,5S)-3-(2-ethyl-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047148
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-fluoro-1-methylazetidin-3-yl)methoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 167221260
4-[[(2R,3S)-3-(3,4-difluoro-2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carbonyl]amino]pyridine-2-carboxamide
CID 170972731
(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-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535717
[[4-(3,4-difluoro-2-methoxyphenyl)-3-methyloxolan-2-yl]-difluoromethyl]phosphane
CID 177218396
4-[[(2S,3R)-3-(3-chloro-4-fluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156545946

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide (CID 156750321) is (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide is CCOc1c([C@@H]2CO[C@H](C(F)(F)F)[C@@H]2C)ccc(F)c1F.NC(=O)c1cc(NC=O)ccn1.
What is the InChIKey of (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide?
The InChIKey is CIEHUVUOJCDPQZ-CTWKQVAXSA-N. The full InChI is InChI=1S/C14H15F5O2.C7H7N3O2/c1-3-20-12-8(4-5-10(15)11(12)16)9-6-21-13(7(9)2)14(17,18)19;8-7(12)6-3-5(10-4-11)1-2-9-6/h4-5,7,9,13H,3,6H2,1-2H3;1-4H,(H2,8,12)(H,9,10,11)/t7-,9-,13+;/m1./s1.
What are the key properties of (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide?
(2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide has a molecular weight of 475.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(2-ethoxy-3,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)oxolane;4-formamidopyridine-2-carboxamide is sourced from PubChem (CID 156750321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).