7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C18H19F4N5O2 — CID 118743105

IUPAC7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1cnccc1CN1CCC2(CCN2c2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5.C2HF3O2/c17-14-10-18-7-2-13(14)11-21-8-3-16(12-21)4-9-22(16)15-19-5-1-6-20-15;3-2(4,5)1(6)7/h1-2,5-7,10H,3-4,8-9,11-12H2;(H,6,7)
InChIKeyABPUAYVMKMVFCF-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.50
Rot. Bonds3

About 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 118743105) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID118743105
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC Name7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1cnccc1CN1CCC2(CCN2c2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5.C2HF3O2/c17-14-10-18-7-2-13(14)11-21-8-3-16(12-21)4-9-22(16)15-19-5-1-6-20-15;3-2(4,5)1(6)7/h1-2,5-7,10H,3-4,8-9,11-12H2;(H,6,7)
InChIKeyABPUAYVMKMVFCF-UHFFFAOYSA-N
XLogP2.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 118743105) is 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Fc1cnccc1CN1CCC2(CCN2c2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is ABPUAYVMKMVFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5.C2HF3O2/c17-14-10-18-7-2-13(14)11-21-8-3-16(12-21)4-9-22(16)15-19-5-1-6-20-15;3-2(4,5)1(6)7/h1-2,5-7,10H,3-4,8-9,11-12H2;(H,6,7).
What are the key properties of 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 413.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).