2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid

C16H15F3N6O2 — CID 172621679

IUPAC2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(-n2ccc(CC(=O)O)n2)cn2c(C(F)(F)F)cnc12
InChIInChI=1S/C16H15F3N6O2/c1-9-2-4-23(9)15-14-20-7-11(16(17,18)19)24(14)8-12(21-15)25-5-3-10(22-25)6-13(26)27/h3,5,7-9H,2,4,6H2,1H3,(H,26,27)/t9-/m0/s1
InChIKeyUAHXLNQZGYULFR-VIFPVBQESA-N
MW380.33 g/mol
LogP2.16
Rot. Bonds4

About 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid

2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid (PubChem CID 172621679) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid
PubChem CID172621679
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(-n2ccc(CC(=O)O)n2)cn2c(C(F)(F)F)cnc12
InChIInChI=1S/C16H15F3N6O2/c1-9-2-4-23(9)15-14-20-7-11(16(17,18)19)24(14)8-12(21-15)25-5-3-10(22-25)6-13(26)27/h3,5,7-9H,2,4,6H2,1H3,(H,26,27)/t9-/m0/s1
InChIKeyUAHXLNQZGYULFR-VIFPVBQESA-N
XLogP2.16
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid (CID 172621679) is 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid is C[C@H]1CCN1c1nc(-n2ccc(CC(=O)O)n2)cn2c(C(F)(F)F)cnc12.
What is the InChIKey of 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid?
The InChIKey is UAHXLNQZGYULFR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-9-2-4-23(9)15-14-20-7-11(16(17,18)19)24(14)8-12(21-15)25-5-3-10(22-25)6-13(26)27/h3,5,7-9H,2,4,6H2,1H3,(H,26,27)/t9-/m0/s1.
What are the key properties of 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid?
2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid has a molecular weight of 380.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-[(2S)-2-methylazetidin-1-yl]-3-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]pyrazol-3-yl]acetic acid is sourced from PubChem (CID 172621679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).