(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one

C27H22F7N3O2 — CID 91256822

About (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 91256822) has the molecular formula C27H22F7N3O2 and a molecular weight of 553.48 g/mol. Its IUPAC name is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 91256822
• Molecular Formula: C27H22F7N3O2
• Molecular Weight: 553.48 g/mol
• Exact Mass: 553.16
• IUPAC Name: (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](OC1CN2C(=O)CC(c3cn[nH]c3)=CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: 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/h2-8,10-12,14,22-23,25H,9,13H2,1H3,(H,35,36)/t14-,22?,23?,25+/m1/s1
• InChIKey: BWTXURFEVDXQSW-OLWVIHGPSA-N
• XLogP: 6.51
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one (CID 91256822) is (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](OC1CN2C(=O)CC(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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is BWTXURFEVDXQSW-OLWVIHGPSA-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/h2-8,10-12,14,22-23,25H,9,13H2,1H3,(H,35,36)/t14-,22?,23?,25+/m1/s1.

What are the key properties of (1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one?

(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-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)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-(1H-pyrazol-4-yl)-2,3,6,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 91256822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).