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

C17H21F3N4O2 — CID 129309718

IUPAC2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2/c1-9-3-2-4-24(9)16-21-13(17(18,19)20)6-14(22-16)23-7-11-10(5-15(25)26)12(11)8-23/h6,9-12H,2-5,7-8H2,1H3,(H,25,26)/t9-,10?,11-,12+/m0/s1
InChIKeyYBNWHTJAMPKWFK-YEJSDXFRSA-N
MW370.38 g/mol
LogP2.64
Rot. Bonds4

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

2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129309718) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129309718
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2/c1-9-3-2-4-24(9)16-21-13(17(18,19)20)6-14(22-16)23-7-11-10(5-15(25)26)12(11)8-23/h6,9-12H,2-5,7-8H2,1H3,(H,25,26)/t9-,10?,11-,12+/m0/s1
InChIKeyYBNWHTJAMPKWFK-YEJSDXFRSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129309718) is 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1CCCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is YBNWHTJAMPKWFK-YEJSDXFRSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-9-3-2-4-24(9)16-21-13(17(18,19)20)6-14(22-16)23-7-11-10(5-15(25)26)12(11)8-23/h6,9-12H,2-5,7-8H2,1H3,(H,25,26)/t9-,10?,11-,12+/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-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 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129309718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).