2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O4 — CID 118746684

IUPAC2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C16H24N4.2C2HF3O2/c1-5-16(6-10-19(12-16)11-14-3-4-14)13-20(9-1)15-17-7-2-8-18-15;2*3-2(4,5)1(6)7/h2,7-8,14H,1,3-6,9-13H2;2*(H,6,7)
InChIKeyMOAIKJUDQIDVHL-UHFFFAOYSA-N
MW500.44 g/mol
LogP3.45
Rot. Bonds3

About 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746684) has the molecular formula C20H26F6N4O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746684
Molecular FormulaC20H26F6N4O4
Molecular Weight500.44 g/mol
Exact Mass500.19
IUPAC Name2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C16H24N4.2C2HF3O2/c1-5-16(6-10-19(12-16)11-14-3-4-14)13-20(9-1)15-17-7-2-8-18-15;2*3-2(4,5)1(6)7/h2,7-8,14H,1,3-6,9-13H2;2*(H,6,7)
InChIKeyMOAIKJUDQIDVHL-UHFFFAOYSA-N
XLogP3.45
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746684) is 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CC4)C3)C2)nc1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MOAIKJUDQIDVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4.2C2HF3O2/c1-5-16(6-10-19(12-16)11-14-3-4-14)13-20(9-1)15-17-7-2-8-18-15;2*3-2(4,5)1(6)7/h2,7-8,14H,1,3-6,9-13H2;2*(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).