2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C18H23F3N4O2 — CID 142773166

IUPAC2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC1CCCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4O2/c1-10-4-2-3-5-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-12-11(6-16(26)27)13(12)9-24/h7,10-13H,2-6,8-9H2,1H3,(H,26,27)
InChIKeyKZPFYVDBEFGFCK-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.03
Rot. Bonds4

About 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 142773166) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID142773166
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC1CCCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4O2/c1-10-4-2-3-5-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-12-11(6-16(26)27)13(12)9-24/h7,10-13H,2-6,8-9H2,1H3,(H,26,27)
InChIKeyKZPFYVDBEFGFCK-UHFFFAOYSA-N
XLogP3.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 6
CID 129278511
US10174007, Example 24
CID 129278696
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 20
CID 129309715
US11634410, Example 28
CID 129309718
US11634410, Example 17
CID 129309719
US11634410, Example 26
CID 129309721
US11634410, Example 25
CID 129309725

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 142773166) is 2-[3-[2-(2-methylpiperidin-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-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is CC1CCCCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is KZPFYVDBEFGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10-4-2-3-5-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-12-11(6-16(26)27)13(12)9-24/h7,10-13H,2-6,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 384.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 142773166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).