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

C17H21F3N4O2 — CID 129303147

IUPACmethyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)C[C@@H]12
InChIInChI=1S/C17H21F3N4O2/c1-9-3-4-24(9)16-21-13(17(18,19)20)6-14(22-16)23-7-11-10(12(11)8-23)5-15(25)26-2/h6,9-12H,3-5,7-8H2,1-2H3/t9-,10?,11-,12+/m0/s1
InChIKeyQVTAJQPFFRLSHX-YEJSDXFRSA-N
MW370.38 g/mol
LogP2.34
Rot. Bonds4

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

methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 129303147) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID129303147
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Namemethyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)C[C@@H]12
InChIInChI=1S/C17H21F3N4O2/c1-9-3-4-24(9)16-21-13(17(18,19)20)6-14(22-16)23-7-11-10(12(11)8-23)5-15(25)26-2/h6,9-12H,3-5,7-8H2,1-2H3/t9-,10?,11-,12+/m0/s1
InChIKeyQVTAJQPFFRLSHX-YEJSDXFRSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
US10174007, Example 8
CID 129278500
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 15
CID 129309723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 129303147) is methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)C[C@@H]12.
What is the InChIKey of methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is QVTAJQPFFRLSHX-YEJSDXFRSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-9-3-4-24(9)16-21-13(17(18,19)20)6-14(22-16)23-7-11-10(12(11)8-23)5-15(25)26-2/h6,9-12H,3-5,7-8H2,1-2H3/t9-,10?,11-,12+/m0/s1.
What are the key properties of methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 370.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5R)-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 129303147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).