4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C22H21F6N3O4 — CID 156535697

IUPAC4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCc1c(F)ccc([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)c1OC(F)F
InChIInChI=1S/C22H21F6N3O4/c1-9-13(23)5-4-12(16(9)34-20(24)25)15-10(2)21(3,22(26,27)28)35-17(15)19(33)31-11-6-7-30-14(8-11)18(29)32/h4-8,10,15,17,20H,1-3H3,(H2,29,32)(H,30,31,33)/t10-,15-,17+,21+/m1/s1
InChIKeyBCMPVFJLPUNIGA-XVLJMXMMSA-N
MW505.42 g/mol
LogP4.31
Rot. Bonds6

About 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 156535697) has the molecular formula C22H21F6N3O4 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID156535697
Molecular FormulaC22H21F6N3O4
Molecular Weight505.42 g/mol
Exact Mass505.14
IUPAC Name4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCc1c(F)ccc([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)c1OC(F)F
InChIInChI=1S/C22H21F6N3O4/c1-9-13(23)5-4-12(16(9)34-20(24)25)15-10(2)21(3,22(26,27)28)35-17(15)19(33)31-11-6-7-30-14(8-11)18(29)32/h4-8,10,15,17,20H,1-3H3,(H2,29,32)(H,30,31,33)/t10-,15-,17+,21+/m1/s1
InChIKeyBCMPVFJLPUNIGA-XVLJMXMMSA-N
XLogP4.31
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 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) is 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is Cc1c(F)ccc([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)c1OC(F)F.
What is the InChIKey of 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is BCMPVFJLPUNIGA-XVLJMXMMSA-N. The full InChI is InChI=1S/C22H21F6N3O4/c1-9-13(23)5-4-12(16(9)34-20(24)25)15-10(2)21(3,22(26,27)28)35-17(15)19(33)31-11-6-7-30-14(8-11)18(29)32/h4-8,10,15,17,20H,1-3H3,(H2,29,32)(H,30,31,33)/t10-,15-,17+,21+/m1/s1.
What are the key properties of 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 505.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 156535697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).