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

C28H27F7N4O2 — CID 24751309

IUPAC(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CC(NCc3cn[nH]c3)[C@@H]12
InChIInChI=1S/C28H27F7N4O2/c1-14-5-20(29)3-4-21(14)25-23(13-39-24(40)9-22(26(25)39)36-10-16-11-37-38-12-16)41-15(2)17-6-18(27(30,31)32)8-19(7-17)28(33,34)35/h3-8,11-12,15,22-23,25-26,36H,9-10,13H2,1-2H3,(H,37,38)/t15-,22?,23+,25-,26+/m1/s1
InChIKeyKMRRRQKKNAMQSO-WHTCPAHLSA-N
MW584.54 g/mol
LogP5.90
Rot. Bonds7

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

(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 24751309) has the molecular formula C28H27F7N4O2 and a molecular weight of 584.54 g/mol. Its IUPAC name is (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID24751309
Molecular FormulaC28H27F7N4O2
Molecular Weight584.54 g/mol
Exact Mass584.20
IUPAC Name(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CC(NCc3cn[nH]c3)[C@@H]12
InChIInChI=1S/C28H27F7N4O2/c1-14-5-20(29)3-4-21(14)25-23(13-39-24(40)9-22(26(25)39)36-10-16-11-37-38-12-16)41-15(2)17-6-18(27(30,31)32)8-19(7-17)28(33,34)35/h3-8,11-12,15,22-23,25-26,36H,9-10,13H2,1-2H3,(H,37,38)/t15-,22?,23+,25-,26+/m1/s1
InChIKeyKMRRRQKKNAMQSO-WHTCPAHLSA-N
XLogP5.90
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 24751309) is (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is Cc1cc(F)ccc1[C@@H]1[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2C(=O)CC(NCc3cn[nH]c3)[C@@H]12.
What is the InChIKey of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is KMRRRQKKNAMQSO-WHTCPAHLSA-N. The full InChI is InChI=1S/C28H27F7N4O2/c1-14-5-20(29)3-4-21(14)25-23(13-39-24(40)9-22(26(25)39)36-10-16-11-37-38-12-16)41-15(2)17-6-18(27(30,31)32)8-19(7-17)28(33,34)35/h3-8,11-12,15,22-23,25-26,36H,9-10,13H2,1-2H3,(H,37,38)/t15-,22?,23+,25-,26+/m1/s1.
What are the key properties of (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 584.54 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 24751309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).