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

C28H27F7N4O2 — CID 24752572

IUPAC(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(N(C)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/C28H27F7N4O2/c1-15(18-7-19(27(30,31)32)9-20(8-18)28(33,34)35)41-24-14-39-22(25(24)17-3-5-21(29)6-4-17)10-23(26(39)40)38(2)13-16-11-36-37-12-16/h3-9,11-12,15,22-25H,10,13-14H2,1-2H3,(H,36,37)/t15-,22+,23?,24+,25+/m1/s1
InChIKeyZMQSIKCBBCTWCT-DGVDPBQRSA-N
MW584.54 g/mol
LogP5.93
Rot. Bonds7

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

(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 24752572) has the molecular formula C28H27F7N4O2 and a molecular weight of 584.54 g/mol. Its IUPAC name is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID24752572
Molecular FormulaC28H27F7N4O2
Molecular Weight584.54 g/mol
Exact Mass584.20
IUPAC Name(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@@H](O[C@H]1CN2C(=O)C(N(C)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/C28H27F7N4O2/c1-15(18-7-19(27(30,31)32)9-20(8-18)28(33,34)35)41-24-14-39-22(25(24)17-3-5-21(29)6-4-17)10-23(26(39)40)38(2)13-16-11-36-37-12-16/h3-9,11-12,15,22-25H,10,13-14H2,1-2H3,(H,36,37)/t15-,22+,23?,24+,25+/m1/s1
InChIKeyZMQSIKCBBCTWCT-DGVDPBQRSA-N
XLogP5.93
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-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)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 24752572) is (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@@H](O[C@H]1CN2C(=O)C(N(C)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)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is ZMQSIKCBBCTWCT-DGVDPBQRSA-N. The full InChI is InChI=1S/C28H27F7N4O2/c1-15(18-7-19(27(30,31)32)9-20(8-18)28(33,34)35)41-24-14-39-22(25(24)17-3-5-21(29)6-4-17)10-23(26(39)40)38(2)13-16-11-36-37-12-16/h3-9,11-12,15,22-25H,10,13-14H2,1-2H3,(H,36,37)/t15-,22+,23?,24+,25+/m1/s1.
What are the key properties of (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 584.54 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-2-[methyl(1H-pyrazol-4-ylmethyl)amino]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 24752572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).