(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C23H25F7N4O3 — CID 167212309

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CN1CC(O)C1
InChIInChI=1S/C23H25F7N4O3/c1-10-17(13-4-5-15(24)18(25)14(13)8-33-6-12(35)7-33)19(37-22(10,3)23(28,29)30)20(36)31-16-9-34(21(26)27)32-11(16)2/h4-5,9-10,12,17,19,21,35H,6-8H2,1-3H3,(H,31,36)/t10-,17-,19+,22+/m0/s1
InChIKeyXOWPCDJITIFWIN-YESJMEFPSA-N
MW538.46 g/mol
LogP4.12
Rot. Bonds6

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167212309) has the molecular formula C23H25F7N4O3 and a molecular weight of 538.46 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167212309
Molecular FormulaC23H25F7N4O3
Molecular Weight538.46 g/mol
Exact Mass538.18
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CN1CC(O)C1
InChIInChI=1S/C23H25F7N4O3/c1-10-17(13-4-5-15(24)18(25)14(13)8-33-6-12(35)7-33)19(37-22(10,3)23(28,29)30)20(36)31-16-9-34(21(26)27)32-11(16)2/h4-5,9-10,12,17,19,21,35H,6-8H2,1-3H3,(H,31,36)/t10-,17-,19+,22+/m0/s1
InChIKeyXOWPCDJITIFWIN-YESJMEFPSA-N
XLogP4.12
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167212309) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CN1CC(O)C1.
What is the InChIKey of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is XOWPCDJITIFWIN-YESJMEFPSA-N. The full InChI is InChI=1S/C23H25F7N4O3/c1-10-17(13-4-5-15(24)18(25)14(13)8-33-6-12(35)7-33)19(37-22(10,3)23(28,29)30)20(36)31-16-9-34(21(26)27)32-11(16)2/h4-5,9-10,12,17,19,21,35H,6-8H2,1-3H3,(H,31,36)/t10-,17-,19+,22+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 538.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-hydroxyazetidin-1-yl)methyl]phenyl]-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167212309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).