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

C33H26F7N3O2 — CID 87676019

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

(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 87676019) has the molecular formula C33H26F7N3O2 and a molecular weight of 629.58 g/mol. Its IUPAC name is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 87676019
• Molecular Formula: C33H26F7N3O2
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.19
• IUPAC Name: (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(-c4ccn[nH]4)cc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H26F7N3O2/c1-18(22-12-24(32(35,36)37)16-25(13-22)33(38,39)40)45-29-17-43-28(31(29)21-6-8-26(34)9-7-21)14-23(15-30(43)44)19-2-4-20(5-3-19)27-10-11-41-42-27/h2-13,15-16,18,28-29,31H,14,17H2,1H3,(H,41,42)/t18-,28+,29+,31+/m1/s1
• InChIKey: WDQRECNKBGFZBY-KCFAGUEPSA-N
• XLogP: 8.18
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 87676019) is (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

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

The canonical SMILES for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(-c4ccn[nH]4)cc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is WDQRECNKBGFZBY-KCFAGUEPSA-N. The full InChI is InChI=1S/C33H26F7N3O2/c1-18(22-12-24(32(35,36)37)16-25(13-22)33(38,39)40)45-29-17-43-28(31(29)21-6-8-26(34)9-7-21)14-23(15-30(43)44)19-2-4-20(5-3-19)27-10-11-41-42-27/h2-13,15-16,18,28-29,31H,14,17H2,1H3,(H,41,42)/t18-,28+,29+,31+/m1/s1.

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

(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 629.58 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-[4-(1H-pyrazol-5-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 87676019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).