(4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C22H25F4N3O3 — CID 58255285

IUPAC(4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H]1COCCN1c1ncc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1F
InChIInChI=1S/C22H25F4N3O3/c1-14(20-4-3-18(11-27-20)32-13-22(24,25)26)7-17(30)8-16-9-19(23)21(28-10-16)29-5-6-31-12-15(29)2/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyHIKCHXUFHYOOCG-LSDHHAIUSA-N
MW455.45 g/mol
LogP4.09
Rot. Bonds8

About (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255285) has the molecular formula C22H25F4N3O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255285
Molecular FormulaC22H25F4N3O3
Molecular Weight455.45 g/mol
Exact Mass455.18
IUPAC Name(4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H]1COCCN1c1ncc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1F
InChIInChI=1S/C22H25F4N3O3/c1-14(20-4-3-18(11-27-20)32-13-22(24,25)26)7-17(30)8-16-9-19(23)21(28-10-16)29-5-6-31-12-15(29)2/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyHIKCHXUFHYOOCG-LSDHHAIUSA-N
XLogP4.09
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

US10155760, Example 117
CID 118429768
US10155760, Example 120
CID 118429774
US10155760, Example 146
CID 118429917
5'-ethoxy-N-(6-methylpyridin-2-yl)-2,3'-bipyridin-6'-amine
CID 11220495
[3-Ethoxy-5-(3-fluoro-phenyl)-pyridin-2-yl]-(6-methyl-pyridin-2-yl)-amine
CID 11267265
(5-Ethoxy-4''-methyl-[3,3'']bipyridinyl-6-yl)-(6-methyl-pyridin-2-yl)-amine
CID 11347767
(2-aminopyridin-3-yl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanone
CID 24994728
(2R)-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydrofuro[2,3-c]pyridine
CID 71208589
(3-Ethoxy-5-phenyl-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 44404893
1-[3-[(2-Ethyl-3-pyridinyl)oxy]-5-(oxan-4-ylmethyl)-2-pyridinyl]-3-methylurea
CID 118722867
4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluoro-N-methoxy-N-methylbenzamide
CID 137643726
3-[[5-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 155541264

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255285) is (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H]1COCCN1c1ncc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1F.
What is the InChIKey of (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is HIKCHXUFHYOOCG-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H25F4N3O3/c1-14(20-4-3-18(11-27-20)32-13-22(24,25)26)7-17(30)8-16-9-19(23)21(28-10-16)29-5-6-31-12-15(29)2/h3-4,9-11,14-15H,5-8,12-13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 455.45 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).