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

C28H24F7N3O2 — CID 46884516

IUPAC(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3cnn(C)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H24F7N3O2/c1-15(17-7-20(27(30,31)32)11-21(8-17)28(33,34)35)40-24-14-38-23(26(24)16-3-5-22(29)6-4-16)9-18(10-25(38)39)19-12-36-37(2)13-19/h3-8,10-13,15,23-24,26H,9,14H2,1-2H3/t15-,23?,24+,26+/m1/s1
InChIKeyJYKUBOMZRYPVJA-BIYSMUELSA-N
MW567.51 g/mol
LogP6.52
Rot. Bonds5

About (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 46884516) has the molecular formula C28H24F7N3O2 and a molecular weight of 567.51 g/mol. Its IUPAC name is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID46884516
Molecular FormulaC28H24F7N3O2
Molecular Weight567.51 g/mol
Exact Mass567.18
IUPAC Name(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(c3cnn(C)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H24F7N3O2/c1-15(17-7-20(27(30,31)32)11-21(8-17)28(33,34)35)40-24-14-38-23(26(24)16-3-5-22(29)6-4-16)9-18(10-25(38)39)19-12-36-37(2)13-19/h3-8,10-13,15,23-24,26H,9,14H2,1-2H3/t15-,23?,24+,26+/m1/s1
InChIKeyJYKUBOMZRYPVJA-BIYSMUELSA-N
XLogP6.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 46884516) is (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3cnn(C)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-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is JYKUBOMZRYPVJA-BIYSMUELSA-N. The full InChI is InChI=1S/C28H24F7N3O2/c1-15(17-7-20(27(30,31)32)11-21(8-17)28(33,34)35)40-24-14-38-23(26(24)16-3-5-22(29)6-4-16)9-18(10-25(38)39)19-12-36-37(2)13-19/h3-8,10-13,15,23-24,26H,9,14H2,1-2H3/t15-,23?,24+,26+/m1/s1.
What are the key properties of (1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 567.51 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-(1-methylpyrazol-4-yl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 46884516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).