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

C17H19F3N4O2 — CID 146423114

IUPAC2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H19F3N4O2/c1-10-2-5-24(10)16-12(8-21)13(17(18,19)20)7-14(22-16)23-4-3-11(9-23)6-15(25)26/h7,10-11H,2-6,9H2,1H3,(H,25,26)/t10-,11+/m0/s1
InChIKeyPFNOWXFRAIHXMZ-WDEREUQCSA-N
MW368.36 g/mol
LogP2.87
Rot. Bonds4

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

2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 146423114) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID146423114
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H19F3N4O2/c1-10-2-5-24(10)16-12(8-21)13(17(18,19)20)7-14(22-16)23-4-3-11(9-23)6-15(25)26/h7,10-11H,2-6,9H2,1H3,(H,25,26)/t10-,11+/m0/s1
InChIKeyPFNOWXFRAIHXMZ-WDEREUQCSA-N
XLogP2.87
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 146423114) is 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is PFNOWXFRAIHXMZ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-10-2-5-24(10)16-12(8-21)13(17(18,19)20)7-14(22-16)23-4-3-11(9-23)6-15(25)26/h7,10-11H,2-6,9H2,1H3,(H,25,26)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 368.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 146423114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).