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

C21H20F3N3O2 — CID 147171561

IUPAC(3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2ccc(C(F)(F)F)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C21H20F3N3O2/c1-12(14-5-8-16(28)9-14)29-20-17-11-27(2)26-19(17)10-18(25-20)13-3-6-15(7-4-13)21(22,23)24/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyBXUWBPMSSIGIAQ-OCCSQVGLSA-N
MW403.40 g/mol
LogP4.79
Rot. Bonds4

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

(3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 147171561) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID147171561
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2ccc(C(F)(F)F)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C21H20F3N3O2/c1-12(14-5-8-16(28)9-14)29-20-17-11-27(2)26-19(17)10-18(25-20)13-3-6-15(7-4-13)21(22,23)24/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyBXUWBPMSSIGIAQ-OCCSQVGLSA-N
XLogP4.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(Cyclopentyloxy)-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027369
7-Ethoxy-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027376
US9914735, Example 10
CID 118386426
US9914735, Example 60
CID 118401285
US9914735, Example 51
CID 118401290
US9914735, Example 15
CID 118401303
US9914735, Example 61
CID 122498425
US10947243, Example 83
CID 134336016
4-Ethoxy-1-(oxan-4-yl)-6-phenylpyrazolo[4,3-c]pyridine
CID 175944907
US9914735, Example 50
CID 118386418
US9914735, Example 67
CID 118401282
US9914735, Example 55
CID 118401293

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (CID 147171561) is (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1nc(-c2ccc(C(F)(F)F)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is BXUWBPMSSIGIAQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12(14-5-8-16(28)9-14)29-20-17-11-27(2)26-19(17)10-18(25-20)13-3-6-15(7-4-13)21(22,23)24/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 403.40 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 147171561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).