4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid

C17H21F3N4O2 — CID 146433743

IUPAC4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)c1cc(C(F)(F)F)c(C#N)c(N2CC[C@@H]2C)n1
InChIInChI=1S/C17H21F3N4O2/c1-10(6-15(25)26)9-23(3)14-7-13(17(18,19)20)12(8-21)16(22-14)24-5-4-11(24)2/h7,10-11H,4-6,9H2,1-3H3,(H,25,26)/t10?,11-/m0/s1
InChIKeyUVKIIDFCZACNQY-DTIOYNMSSA-N
MW370.38 g/mol
LogP3.12
Rot. Bonds6

About 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid

4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid (PubChem CID 146433743) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid
PubChem CID146433743
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)c1cc(C(F)(F)F)c(C#N)c(N2CC[C@@H]2C)n1
InChIInChI=1S/C17H21F3N4O2/c1-10(6-15(25)26)9-23(3)14-7-13(17(18,19)20)12(8-21)16(22-14)24-5-4-11(24)2/h7,10-11H,4-6,9H2,1-3H3,(H,25,26)/t10?,11-/m0/s1
InChIKeyUVKIIDFCZACNQY-DTIOYNMSSA-N
XLogP3.12
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid (CID 146433743) is 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid is CC(CC(=O)O)CN(C)c1cc(C(F)(F)F)c(C#N)c(N2CC[C@@H]2C)n1.
What is the InChIKey of 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is UVKIIDFCZACNQY-DTIOYNMSSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-10(6-15(25)26)9-23(3)14-7-13(17(18,19)20)12(8-21)16(22-14)24-5-4-11(24)2/h7,10-11H,4-6,9H2,1-3H3,(H,25,26)/t10?,11-/m0/s1.
What are the key properties of 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid?
4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 370.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 146433743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).