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

C15H17F3N4O2 — CID 129303148

IUPAC2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)C[C@@H]12
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)11-5-12(20-14(19-11)21-2-1-3-21)22-6-9-8(4-13(23)24)10(9)7-22/h5,8-10H,1-4,6-7H2,(H,23,24)/t8?,9-,10+
InChIKeyRUGKPNKATRBZGT-PBINXNQUSA-N
MW342.32 g/mol
LogP1.86
Rot. Bonds4

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

2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129303148) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129303148
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)C[C@@H]12
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)11-5-12(20-14(19-11)21-2-1-3-21)22-6-9-8(4-13(23)24)10(9)7-22/h5,8-10H,1-4,6-7H2,(H,23,24)/t8?,9-,10+
InChIKeyRUGKPNKATRBZGT-PBINXNQUSA-N
XLogP1.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129303148) is 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is O=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)C[C@@H]12.
What is the InChIKey of 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is RUGKPNKATRBZGT-PBINXNQUSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c16-15(17,18)11-5-12(20-14(19-11)21-2-1-3-21)22-6-9-8(4-13(23)24)10(9)7-22/h5,8-10H,1-4,6-7H2,(H,23,24)/t8?,9-,10+.
What are the key properties of 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 342.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).