(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C27H22F7N3O2 — CID 46884515

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3cn[nH]c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F7N3O2/c1-14(16-6-19(26(29,30)31)10-20(7-16)27(32,33)34)39-23-13-37-22(25(23)15-2-4-21(28)5-3-15)8-17(9-24(37)38)18-11-35-36-12-18/h2-7,9-12,14,22-23,25H,8,13H2,1H3,(H,35,36)/t14-,22?,23+,25+/m1/s1
InChIKeyPNGVIQNFVXLGMA-IZPDVVDKSA-N
MW553.48 g/mol
LogP6.51
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884515) has the molecular formula C27H22F7N3O2 and a molecular weight of 553.48 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884515
Molecular FormulaC27H22F7N3O2
Molecular Weight553.48 g/mol
Exact Mass553.16
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3cn[nH]c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F7N3O2/c1-14(16-6-19(26(29,30)31)10-20(7-16)27(32,33)34)39-23-13-37-22(25(23)15-2-4-21(28)5-3-15)8-17(9-24(37)38)18-11-35-36-12-18/h2-7,9-12,14,22-23,25H,8,13H2,1H3,(H,35,36)/t14-,22?,23+,25+/m1/s1
InChIKeyPNGVIQNFVXLGMA-IZPDVVDKSA-N
XLogP6.51
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884515) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3cn[nH]c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is PNGVIQNFVXLGMA-IZPDVVDKSA-N. The full InChI is InChI=1S/C27H22F7N3O2/c1-14(16-6-19(26(29,30)31)10-20(7-16)27(32,33)34)39-23-13-37-22(25(23)15-2-4-21(28)5-3-15)8-17(9-24(37)38)18-11-35-36-12-18/h2-7,9-12,14,22-23,25H,8,13H2,1H3,(H,35,36)/t14-,22?,23+,25+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 553.48 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).