(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C18H23F3N6O3 — CID 118506130

IUPAC(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(O)(C(F)(F)F)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H23F3N6O3/c1-10(2)5-13(16(28)29)12(15-23-25-26-24-15)6-11-3-4-14(22-7-11)27-8-17(30,9-27)18(19,20)21/h3-4,7,10,12-13,30H,5-6,8-9H2,1-2H3,(H,28,29)(H,23,24,25,26)/t12-,13-/m0/s1
InChIKeyFGTLGPHGMYIFFU-STQMWFEESA-N
MW428.42 g/mol
LogP1.78
Rot. Bonds8

About (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506130) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506130
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(O)(C(F)(F)F)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H23F3N6O3/c1-10(2)5-13(16(28)29)12(15-23-25-26-24-15)6-11-3-4-14(22-7-11)27-8-17(30,9-27)18(19,20)21/h3-4,7,10,12-13,30H,5-6,8-9H2,1-2H3,(H,28,29)(H,23,24,25,26)/t12-,13-/m0/s1
InChIKeyFGTLGPHGMYIFFU-STQMWFEESA-N
XLogP1.78
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 71611590
(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499840
4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499843
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931
2-[[5-[(2S,3R)-3-carboxy-4,4-dimethyl-2-(2H-tetrazol-5-yl)pentyl]pyridin-2-yl]amino]ethylazanium;2,2,2-trifluoroacetate
CID 118499965
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499969
(2S)-2-[(1S)-2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506148
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506188
2-[2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123737870
2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123875299
2-[2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123995800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506130) is (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(O)(C(F)(F)F)C2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is FGTLGPHGMYIFFU-STQMWFEESA-N. The full InChI is InChI=1S/C18H23F3N6O3/c1-10(2)5-13(16(28)29)12(15-23-25-26-24-15)6-11-3-4-14(22-7-11)27-8-17(30,9-27)18(19,20)21/h3-4,7,10,12-13,30H,5-6,8-9H2,1-2H3,(H,28,29)(H,23,24,25,26)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 428.42 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).