[2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C19H17F3N6O4 — CID 154888970

IUPAC[2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(-n2cnnn2)cc1O)N1CCCC1c1ccccn1
InChIInChI=1S/C17H16N6O2.C2HF3O2/c24-16-10-12(23-11-19-20-21-23)6-7-13(16)17(25)22-9-3-5-15(22)14-4-1-2-8-18-14;3-2(4,5)1(6)7/h1-2,4,6-8,10-11,15,24H,3,5,9H2;(H,6,7)
InChIKeyGRUHOLWZUJEOPB-UHFFFAOYSA-N
MW450.38 g/mol
LogP2.37
Rot. Bonds3

About [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154888970) has the molecular formula C19H17F3N6O4 and a molecular weight of 450.38 g/mol. Its IUPAC name is [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154888970
Molecular FormulaC19H17F3N6O4
Molecular Weight450.38 g/mol
Exact Mass450.13
IUPAC Name[2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(-n2cnnn2)cc1O)N1CCCC1c1ccccn1
InChIInChI=1S/C17H16N6O2.C2HF3O2/c24-16-10-12(23-11-19-20-21-23)6-7-13(16)17(25)22-9-3-5-15(22)14-4-1-2-8-18-14;3-2(4,5)1(6)7/h1-2,4,6-8,10-11,15,24H,3,5,9H2;(H,6,7)
InChIKeyGRUHOLWZUJEOPB-UHFFFAOYSA-N
XLogP2.37
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-hydroxy-4-(tetrazol-1-yl)phenyl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 90653822
2-hydroxy-4-(tetrazol-1-yl)benzoic acid
CID 855909
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 95199255
(3-phenyltriazol-4-yl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 56873523
(2-chloro-4,5-difluorophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94803151
[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-[2-hydroxy-4-(tetrazol-1-yl)phenyl]methanone
CID 70738101
3-(2-pyridin-2-ylpyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 47380030
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 95720181
(2-pyridin-2-ylpyrrolidin-1-yl)-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 56895640
[(3S)-3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[2-hydroxy-4-(tetrazol-1-yl)phenyl]methanone
CID 95729380
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 154888970) is [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(-n2cnnn2)cc1O)N1CCCC1c1ccccn1.
What is the InChIKey of [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GRUHOLWZUJEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2.C2HF3O2/c24-16-10-12(23-11-19-20-21-23)6-7-13(16)17(25)22-9-3-5-15(22)14-4-1-2-8-18-14;3-2(4,5)1(6)7/h1-2,4,6-8,10-11,15,24H,3,5,9H2;(H,6,7).
What are the key properties of [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(tetrazol-1-yl)phenyl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).