(3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one

C26H28F3N3O3 — CID 160823097

IUPAC(3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C26H28F3N3O3/c1-16(17-3-5-20(33)11-17)35-25-14-19(13-23-21(25)15-31(2)30-23)18-4-6-24(22(12-18)26(27,28)29)32-7-9-34-10-8-32/h4,6,12-17H,3,5,7-11H2,1-2H3/t16-,17+/m1/s1
InChIKeySFUNWUHJTLBBFF-SJORKVTESA-N
MW487.52 g/mol
LogP5.23
Rot. Bonds5

About (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 160823097) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID160823097
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name(3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C26H28F3N3O3/c1-16(17-3-5-20(33)11-17)35-25-14-19(13-23-21(25)15-31(2)30-23)18-4-6-24(22(12-18)26(27,28)29)32-7-9-34-10-8-32/h4,6,12-17H,3,5,7-11H2,1-2H3/t16-,17+/m1/s1
InChIKeySFUNWUHJTLBBFF-SJORKVTESA-N
XLogP5.23
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 160823097) is (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is SFUNWUHJTLBBFF-SJORKVTESA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-16(17-3-5-20(33)11-17)35-25-14-19(13-23-21(25)15-31(2)30-23)18-4-6-24(22(12-18)26(27,28)29)32-7-9-34-10-8-32/h4,6,12-17H,3,5,7-11H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 487.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[2-methyl-6-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 160823097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).