(1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C21H23F3N4O3 — CID 163631535

IUPAC(1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)cc(C2CC2)n1
InChIInChI=1S/C21H23F3N4O3/c1-9-12(8-28(2)27-9)17-18(15-7-14(29)19(17)31-15)20(30)26-16-6-11(21(22,23)24)5-13(25-16)10-3-4-10/h5-6,8,10,14-15,17-19,29H,3-4,7H2,1-2H3,(H,25,26,30)/t14-,15+,17+,18-,19-/m0/s1
InChIKeyHWMUJQKNBCFZCQ-XJWCYLOLSA-N
MW436.43 g/mol
LogP2.89
Rot. Bonds4

About (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163631535) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID163631535
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name(1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)cc(C2CC2)n1
InChIInChI=1S/C21H23F3N4O3/c1-9-12(8-28(2)27-9)17-18(15-7-14(29)19(17)31-15)20(30)26-16-6-11(21(22,23)24)5-13(25-16)10-3-4-10/h5-6,8,10,14-15,17-19,29H,3-4,7H2,1-2H3,(H,25,26,30)/t14-,15+,17+,18-,19-/m0/s1
InChIKeyHWMUJQKNBCFZCQ-XJWCYLOLSA-N
XLogP2.89
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 163644811
(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 163654040
(1R,2R,3S,4R,5R)-5-fluoro-N-(1-methylpyrazol-3-yl)-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142489982
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627273
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627276
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627471
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627472
(1R,2R,3S,4R,5S)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771616
(1S,2S,3R,4S,5R)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771618
(1S,2S,3R,4S,5R)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771624
N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711362
(1R,2R,4S,5R,6S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711363

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163631535) is (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1nn(C)cc1[C@H]1[C@H]2O[C@H](C[C@@H]2O)[C@@H]1C(=O)Nc1cc(C(F)(F)F)cc(C2CC2)n1.
What is the InChIKey of (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HWMUJQKNBCFZCQ-XJWCYLOLSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-9-12(8-28(2)27-9)17-18(15-7-14(29)19(17)31-15)20(30)26-16-6-11(21(22,23)24)5-13(25-16)10-3-4-10/h5-6,8,10,14-15,17-19,29H,3-4,7H2,1-2H3,(H,25,26,30)/t14-,15+,17+,18-,19-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-N-[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163631535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).