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

C31H29F7N6O2 — CID 24752571

IUPAC(6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(N(Cc3cn[nH]c3)Cc3cn[nH]c3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H29F7N6O2/c1-17(21-6-22(30(33,34)35)8-23(7-21)31(36,37)38)46-27-16-44-25(28(27)20-2-4-24(32)5-3-20)9-26(29(44)45)43(14-18-10-39-40-11-18)15-19-12-41-42-13-19/h2-8,10-13,17,25-28H,9,14-16H2,1H3,(H,39,40)(H,41,42)/t17-,25+,26?,27+,28+/m1/s1
InChIKeyFPALJKOTFXRRAF-OCZABIBSSA-N
MW650.60 g/mol
LogP6.22
Rot. Bonds9

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

(6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 24752571) has the molecular formula C31H29F7N6O2 and a molecular weight of 650.60 g/mol. Its IUPAC name is (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID24752571
Molecular FormulaC31H29F7N6O2
Molecular Weight650.60 g/mol
Exact Mass650.22
IUPAC Name(6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(N(Cc3cn[nH]c3)Cc3cn[nH]c3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H29F7N6O2/c1-17(21-6-22(30(33,34)35)8-23(7-21)31(36,37)38)46-27-16-44-25(28(27)20-2-4-24(32)5-3-20)9-26(29(44)45)43(14-18-10-39-40-11-18)15-19-12-41-42-13-19/h2-8,10-13,17,25-28H,9,14-16H2,1H3,(H,39,40)(H,41,42)/t17-,25+,26?,27+,28+/m1/s1
InChIKeyFPALJKOTFXRRAF-OCZABIBSSA-N
XLogP6.22
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 24752571) is (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)C(N(Cc3cn[nH]c3)Cc3cn[nH]c3)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 (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is FPALJKOTFXRRAF-OCZABIBSSA-N. The full InChI is InChI=1S/C31H29F7N6O2/c1-17(21-6-22(30(33,34)35)8-23(7-21)31(36,37)38)46-27-16-44-25(28(27)20-2-4-24(32)5-3-20)9-26(29(44)45)43(14-18-10-39-40-11-18)15-19-12-41-42-13-19/h2-8,10-13,17,25-28H,9,14-16H2,1H3,(H,39,40)(H,41,42)/t17-,25+,26?,27+,28+/m1/s1.
What are the key properties of (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 650.60 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-2-[bis(1H-pyrazol-4-ylmethyl)amino]-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 24752571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).