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

C16H14F3N5O2 — CID 155385397

IUPAC2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)O)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H14F3N5O2/c1-9-2-3-24(9)15-11(5-20)12(16(17,18)19)4-13(22-15)10-6-21-23(7-10)8-14(25)26/h4,6-7,9H,2-3,8H2,1H3,(H,25,26)/t9-/m0/s1
InChIKeyVDCVQVMDKWCJOI-VIFPVBQESA-N
MW365.32 g/mol
LogP2.52
Rot. Bonds4

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

2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid (PubChem CID 155385397) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid
PubChem CID155385397
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)O)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H14F3N5O2/c1-9-2-3-24(9)15-11(5-20)12(16(17,18)19)4-13(22-15)10-6-21-23(7-10)8-14(25)26/h4,6-7,9H,2-3,8H2,1H3,(H,25,26)/t9-/m0/s1
InChIKeyVDCVQVMDKWCJOI-VIFPVBQESA-N
XLogP2.52
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid (CID 155385397) is 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid is C[C@H]1CCN1c1nc(-c2cnn(CC(=O)O)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid?
The InChIKey is VDCVQVMDKWCJOI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F3N5O2/c1-9-2-3-24(9)15-11(5-20)12(16(17,18)19)4-13(22-15)10-6-21-23(7-10)8-14(25)26/h4,6-7,9H,2-3,8H2,1H3,(H,25,26)/t9-/m0/s1.
What are the key properties of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid?
2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid has a molecular weight of 365.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 155385397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).