2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C18H26F3N7O2 — CID 123875299

IUPAC2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(NCCC(N)C(F)(F)F)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26F3N7O2/c1-10(2)7-13(17(29)30)12(16-25-27-28-26-16)8-11-3-4-15(24-9-11)23-6-5-14(22)18(19,20)21/h3-4,9-10,12-14H,5-8,22H2,1-2H3,(H,23,24)(H,29,30)(H,25,26,27,28)
InChIKeyVBINHTJGTAZEBH-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.36
Rot. Bonds11

About 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 123875299) has the molecular formula C18H26F3N7O2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID123875299
Molecular FormulaC18H26F3N7O2
Molecular Weight429.45 g/mol
Exact Mass429.21
IUPAC Name2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(NCCC(N)C(F)(F)F)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26F3N7O2/c1-10(2)7-13(17(29)30)12(16-25-27-28-26-16)8-11-3-4-15(24-9-11)23-6-5-14(22)18(19,20)21/h3-4,9-10,12-14H,5-8,22H2,1-2H3,(H,23,24)(H,29,30)(H,25,26,27,28)
InChIKeyVBINHTJGTAZEBH-UHFFFAOYSA-N
XLogP2.36
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
(2S)-2-[2-[6-[(4-hydroxypiperidin-3-yl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957726
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
CID 129264897
2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123642553
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-phenylpentanoic acid
CID 118499885
(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506035
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957729
ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957731
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957353
2-[2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123443911
(2S)-2-[(1S)-2-[2-(2-hydroxyethylamino)-1,3-thiazol-5-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506303

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 123875299) is 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)C(Cc1ccc(NCCC(N)C(F)(F)F)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is VBINHTJGTAZEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7O2/c1-10(2)7-13(17(29)30)12(16-25-27-28-26-16)8-11-3-4-15(24-9-11)23-6-5-14(22)18(19,20)21/h3-4,9-10,12-14H,5-8,22H2,1-2H3,(H,23,24)(H,29,30)(H,25,26,27,28).
What are the key properties of 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 429.45 g/mol, XLogP of 2.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 123875299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).