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

C27H25F7N4O2 — CID 87676427

IUPAC(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(NCc3cn[nH]c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F7N4O2/c1-14(17-6-18(26(29,30)31)8-19(7-17)27(32,33)34)40-23-13-38-22(24(23)16-2-4-20(28)5-3-16)9-21(25(38)39)35-10-15-11-36-37-12-15/h2-8,11-12,14,21-24,35H,9-10,13H2,1H3,(H,36,37)/t14-,21?,22?,23+,24+/m1/s1
InChIKeyJHACVTJSROBGDX-XUZFRFRFSA-N
MW570.51 g/mol
LogP5.59
Rot. Bonds7

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

(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 87676427) has the molecular formula C27H25F7N4O2 and a molecular weight of 570.51 g/mol. Its IUPAC name is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID87676427
Molecular FormulaC27H25F7N4O2
Molecular Weight570.51 g/mol
Exact Mass570.19
IUPAC Name(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(NCc3cn[nH]c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F7N4O2/c1-14(17-6-18(26(29,30)31)8-19(7-17)27(32,33)34)40-23-13-38-22(24(23)16-2-4-20(28)5-3-16)9-21(25(38)39)35-10-15-11-36-37-12-15/h2-8,11-12,14,21-24,35H,9-10,13H2,1H3,(H,36,37)/t14-,21?,22?,23+,24+/m1/s1
InChIKeyJHACVTJSROBGDX-XUZFRFRFSA-N
XLogP5.59
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 87676427) is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)C(NCc3cn[nH]c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is JHACVTJSROBGDX-XUZFRFRFSA-N. The full InChI is InChI=1S/C27H25F7N4O2/c1-14(17-6-18(26(29,30)31)8-19(7-17)27(32,33)34)40-23-13-38-22(24(23)16-2-4-20(28)5-3-16)9-21(25(38)39)35-10-15-11-36-37-12-15/h2-8,11-12,14,21-24,35H,9-10,13H2,1H3,(H,36,37)/t14-,21?,22?,23+,24+/m1/s1.
What are the key properties of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 570.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 87676427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).