4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide

C20H17F4N3O4 — CID 156545974

IUPAC4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@]12C[C@@]1(C(F)(F)F)O[C@@H](C(=O)Nc1ccnc(C(N)=O)c1)[C@@H]2c1ccc(F)cc1O
InChIInChI=1S/C20H17F4N3O4/c1-18-8-19(18,20(22,23)24)31-15(14(18)11-3-2-9(21)6-13(11)28)17(30)27-10-4-5-26-12(7-10)16(25)29/h2-7,14-15,28H,8H2,1H3,(H2,25,29)(H,26,27,30)/t14-,15+,18+,19+/m0/s1
InChIKeyXIHAAGUAKSPVNN-OSGQAZFXSA-N
MW439.37 g/mol
LogP2.86
Rot. Bonds4

About 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide

4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 156545974) has the molecular formula C20H17F4N3O4 and a molecular weight of 439.37 g/mol. Its IUPAC name is 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide
PubChem CID156545974
Molecular FormulaC20H17F4N3O4
Molecular Weight439.37 g/mol
Exact Mass439.12
IUPAC Name4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@]12C[C@@]1(C(F)(F)F)O[C@@H](C(=O)Nc1ccnc(C(N)=O)c1)[C@@H]2c1ccc(F)cc1O
InChIInChI=1S/C20H17F4N3O4/c1-18-8-19(18,20(22,23)24)31-15(14(18)11-3-2-9(21)6-13(11)28)17(30)27-10-4-5-26-12(7-10)16(25)29/h2-7,14-15,28H,8H2,1H3,(H2,25,29)(H,26,27,30)/t14-,15+,18+,19+/m0/s1
InChIKeyXIHAAGUAKSPVNN-OSGQAZFXSA-N
XLogP2.86
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide (CID 156545974) is 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide is C[C@]12C[C@@]1(C(F)(F)F)O[C@@H](C(=O)Nc1ccnc(C(N)=O)c1)[C@@H]2c1ccc(F)cc1O.
What is the InChIKey of 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is XIHAAGUAKSPVNN-OSGQAZFXSA-N. The full InChI is InChI=1S/C20H17F4N3O4/c1-18-8-19(18,20(22,23)24)31-15(14(18)11-3-2-9(21)6-13(11)28)17(30)27-10-4-5-26-12(7-10)16(25)29/h2-7,14-15,28H,8H2,1H3,(H2,25,29)(H,26,27,30)/t14-,15+,18+,19+/m0/s1.
What are the key properties of 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide?
4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 439.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4S,5R)-4-(4-fluoro-2-hydroxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.1.0]hexane-3-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 156545974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).