(6R,7S)-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 87673961

IUPAC(6R,7S)-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]1C2C(NCc3cn[nH]c3)CC(=O)N2C[C@@H]1O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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-NAOAKHQFSA-N
MW584.54 g/mol
LogP5.90
Rot. Bonds7

About (6R,7S)-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)-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 87673961) has the molecular formula C28H27F7N4O2 and a molecular weight of 584.54 g/mol. Its IUPAC name is (6R,7S)-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)-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 CID87673961
Molecular FormulaC28H27F7N4O2
Molecular Weight584.54 g/mol
Exact Mass584.20
IUPAC Name(6R,7S)-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]1C2C(NCc3cn[nH]c3)CC(=O)N2C[C@@H]1O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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-NAOAKHQFSA-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)-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

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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-fluoro-2-methylphenyl)-1-(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-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 87673961) is (6R,7S)-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)-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)-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]1C2C(NCc3cn[nH]c3)CC(=O)N2C[C@@H]1O[C@H](C)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-fluoro-2-methylphenyl)-1-(1H-pyrazol-4-ylmethylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is KMRRRQKKNAMQSO-NAOAKHQFSA-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)-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)-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)-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 87673961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).