methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate

C18H23F3N4O2 — CID 156529504

IUPACmethyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCOC(=O)CC1[C@@H]2C[C@H]1CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-10-3-4-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-11-5-12(9-24)13(11)6-16(26)27-2/h7,10-13H,3-6,8-9H2,1-2H3/t10?,11-,12+,13?
InChIKeyHLZAHWPZFLNAQT-UNTZMWQOSA-N
MW384.40 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate

methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate (PubChem CID 156529504) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
PubChem CID156529504
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCOC(=O)CC1[C@@H]2C[C@H]1CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2
InChIInChI=1S/C18H23F3N4O2/c1-10-3-4-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-11-5-12(9-24)13(11)6-16(26)27-2/h7,10-13H,3-6,8-9H2,1-2H3/t10?,11-,12+,13?
InChIKeyHLZAHWPZFLNAQT-UNTZMWQOSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 175435457
methyl 2-[(1S,5R)-3-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435455
methyl 2-[(1S,5R)-3-[2-[2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435492
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 175435524
methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
CID 163211858
methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate
CID 175435436
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
CID 166068951
2-[(1S,5R)-3-[5-ethynyl-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
CID 167408896
2-[(1R,5S)-3-[2-[(2R)-2-ethynylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 130204499
2-[(1R,5S)-3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 129278758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The IUPAC name of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate (CID 156529504) is methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate is COC(=O)CC1[C@@H]2C[C@H]1CN(c1cc(C(F)(F)F)nc(N3CCC3C)n1)C2.
What is the InChIKey of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
The InChIKey is HLZAHWPZFLNAQT-UNTZMWQOSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10-3-4-25(10)17-22-14(18(19,20)21)7-15(23-17)24-8-11-5-12(9-24)13(11)6-16(26)27-2/h7,10-13H,3-6,8-9H2,1-2H3/t10?,11-,12+,13?.
What are the key properties of methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate has a molecular weight of 384.40 g/mol, XLogP of 2.73, 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-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate is sourced from PubChem (CID 156529504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).