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

C16H17F3N4O2 — CID 146423126

IUPAC2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H17F3N4O2/c1-9-2-3-23(9)15-11(6-20)12(16(17,18)19)5-13(21-15)22-7-10(8-22)4-14(24)25/h5,9-10H,2-4,7-8H2,1H3,(H,24,25)/t9-/m0/s1
InChIKeySQRDQWXYQOPZMI-VIFPVBQESA-N
MW354.33 g/mol
LogP2.48
Rot. Bonds4

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

2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid (PubChem CID 146423126) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
PubChem CID146423126
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H17F3N4O2/c1-9-2-3-23(9)15-11(6-20)12(16(17,18)19)5-13(21-15)22-7-10(8-22)4-14(24)25/h5,9-10H,2-4,7-8H2,1H3,(H,24,25)/t9-/m0/s1
InChIKeySQRDQWXYQOPZMI-VIFPVBQESA-N
XLogP2.48
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid (CID 146423126) is 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC(CC(=O)O)C2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid?
The InChIKey is SQRDQWXYQOPZMI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-9-2-3-23(9)15-11(6-20)12(16(17,18)19)5-13(21-15)22-7-10(8-22)4-14(24)25/h5,9-10H,2-4,7-8H2,1H3,(H,24,25)/t9-/m0/s1.
What are the key properties of 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid?
2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid has a molecular weight of 354.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 146423126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).