(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

About (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 136970067) has the molecular formula C22H20F7N7O3 and a molecular weight of 563.43 g/mol. Its IUPAC name is (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name	(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID	136970067
Molecular Formula	C22H20F7N7O3
Molecular Weight	563.43 g/mol
Exact Mass	563.15
IUPAC Name	(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILES	CCn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChI	InChI=1S/C22H20F7N7O3/c1-2-35-8-6-16(32-35)13-11-20(22(27,28)29,30-18(37)17(13)36-19(38)31-33-34-36)14-5-4-12(10-15(14)23)39-9-3-7-21(24,25)26/h4-6,8,10H,2-3,7,9,11H2,1H3,(H,30,37)(H,31,34,38)/t20-/m0/s1
InChIKey	HINMMPOGDZQMGF-FQEVSTJZSA-N
XLogP	3.39
TPSA	119.72 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 136970067) is (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CCn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1.

What is the InChIKey of (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is HINMMPOGDZQMGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F7N7O3/c1-2-35-8-6-16(32-35)13-11-20(22(27,28)29,30-18(37)17(13)36-19(38)31-33-34-36)14-5-4-12(10-15(14)23)39-9-3-7-21(24,25)26/h4-6,8,10H,2-3,7,9,11H2,1H3,(H,30,37)(H,31,34,38)/t20-/m0/s1.

What are the key properties of (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 563.43 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 136970067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).