(4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one

C23H26F3N3O2 — CID 138656025

IUPAC(4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one
SMILESCCC[C@@H](CC(C)=O)[C@@H](C)Oc1nc(-c2ccc(C(F)(F)F)cc2)cc2nn(C)cc12
InChIInChI=1S/C23H26F3N3O2/c1-5-6-17(11-14(2)30)15(3)31-22-19-13-29(4)28-21(19)12-20(27-22)16-7-9-18(10-8-16)23(24,25)26/h7-10,12-13,15,17H,5-6,11H2,1-4H3/t15-,17+/m1/s1
InChIKeyYXKPDIYKLNNCIT-WBVHZDCISA-N
MW433.47 g/mol
LogP5.82
Rot. Bonds8

About (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one

(4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one (PubChem CID 138656025) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one
PubChem CID138656025
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one
SMILESCCC[C@@H](CC(C)=O)[C@@H](C)Oc1nc(-c2ccc(C(F)(F)F)cc2)cc2nn(C)cc12
InChIInChI=1S/C23H26F3N3O2/c1-5-6-17(11-14(2)30)15(3)31-22-19-13-29(4)28-21(19)12-20(27-22)16-7-9-18(10-8-16)23(24,25)26/h7-10,12-13,15,17H,5-6,11H2,1-4H3/t15-,17+/m1/s1
InChIKeyYXKPDIYKLNNCIT-WBVHZDCISA-N
XLogP5.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one?
The IUPAC name of (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one (CID 138656025) is (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one is CCC[C@@H](CC(C)=O)[C@@H](C)Oc1nc(-c2ccc(C(F)(F)F)cc2)cc2nn(C)cc12.
What is the InChIKey of (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one?
The InChIKey is YXKPDIYKLNNCIT-WBVHZDCISA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-5-6-17(11-14(2)30)15(3)31-22-19-13-29(4)28-21(19)12-20(27-22)16-7-9-18(10-8-16)23(24,25)26/h7-10,12-13,15,17H,5-6,11H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one?
(4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one has a molecular weight of 433.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one is sourced from PubChem (CID 138656025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).