2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C17H21F3N4O2 — CID 142773158

IUPAC2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(N2CC3C(CC(=O)O)C3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C17H21F3N4O2/c1-8-3-4-24(8)16-21-14(17(18,19)20)9(2)15(22-16)23-6-11-10(5-13(25)26)12(11)7-23/h8,10-12H,3-7H2,1-2H3,(H,25,26)/t8-,10?,11?,12?/m0/s1
InChIKeyCIHZZUDENLLBPT-QHMVTXTQSA-N
MW370.38 g/mol
LogP2.56
Rot. Bonds4

About 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 142773158) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID142773158
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCc1c(N2CC3C(CC(=O)O)C3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F
InChIInChI=1S/C17H21F3N4O2/c1-8-3-4-24(8)16-21-14(17(18,19)20)9(2)15(22-16)23-6-11-10(5-13(25)26)12(11)7-23/h8,10-12H,3-7H2,1-2H3,(H,25,26)/t8-,10?,11?,12?/m0/s1
InChIKeyCIHZZUDENLLBPT-QHMVTXTQSA-N
XLogP2.56
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 142773158) is 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is Cc1c(N2CC3C(CC(=O)O)C3C2)nc(N2CC[C@@H]2C)nc1C(F)(F)F.
What is the InChIKey of 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is CIHZZUDENLLBPT-QHMVTXTQSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-8-3-4-24(8)16-21-14(17(18,19)20)9(2)15(22-16)23-6-11-10(5-13(25)26)12(11)7-23/h8,10-12H,3-7H2,1-2H3,(H,25,26)/t8-,10?,11?,12?/m0/s1.
What are the key properties of 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 370.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-methyl-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 142773158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).