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

C17H18F6N4O2 — CID 175435455

IUPACmethyl 2-[(1S,5R)-3-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C17H18F6N4O2/c1-29-14(28)4-8-9-6-26(7-10(8)9)13-5-11(16(18,19)20)24-15(25-13)27-3-2-12(27)17(21,22)23/h5,8-10,12H,2-4,6-7H2,1H3/t8?,9-,10+,12?
InChIKeyBREPQSBCIVZQEX-PYDJHFLYSA-N
MW424.35 g/mol
LogP2.88
Rot. Bonds4

About 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

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 (PubChem CID 175435455) has the molecular formula C17H18F6N4O2 and a molecular weight of 424.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID175435455
Molecular FormulaC17H18F6N4O2
Molecular Weight424.35 g/mol
Exact Mass424.13
IUPAC Namemethyl 2-[(1S,5R)-3-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C17H18F6N4O2/c1-29-14(28)4-8-9-6-26(7-10(8)9)13-5-11(16(18,19)20)24-15(25-13)27-3-2-12(27)17(21,22)23/h5,8-10,12H,2-4,6-7H2,1H3/t8?,9-,10+,12?
InChIKeyBREPQSBCIVZQEX-PYDJHFLYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(N4CCC4C(F)(F)F)n3)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is BREPQSBCIVZQEX-PYDJHFLYSA-N. The full InChI is InChI=1S/C17H18F6N4O2/c1-29-14(28)4-8-9-6-26(7-10(8)9)13-5-11(16(18,19)20)24-15(25-13)27-3-2-12(27)17(21,22)23/h5,8-10,12H,2-4,6-7H2,1H3/t8?,9-,10+,12?.
What are the key properties of 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?
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 has a molecular weight of 424.35 g/mol, XLogP of 2.88, 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-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 175435455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).