[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155844181

IUPAC[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-24-10-15-9-21(8-14-2-3-14)11-18(15)5-7-22(12-18)17(23)16-4-6-19-13-20-16;3-2(4,5)1(6)7/h4,6,13-15H,2-3,5,7-12H2,1H3;(H,6,7)/t15-,18-;/m1./s1
InChIKeyLKUCZMUIEPZUCA-KQKCUOLZSA-N
MW444.45 g/mol
LogP1.93
Rot. Bonds5

About [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844181) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155844181
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-24-10-15-9-21(8-14-2-3-14)11-18(15)5-7-22(12-18)17(23)16-4-6-19-13-20-16;3-2(4,5)1(6)7/h4,6,13-15H,2-3,5,7-12H2,1H3;(H,6,7)/t15-,18-;/m1./s1
InChIKeyLKUCZMUIEPZUCA-KQKCUOLZSA-N
XLogP1.93
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155844181) is [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is COC[C@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LKUCZMUIEPZUCA-KQKCUOLZSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-24-10-15-9-21(8-14-2-3-14)11-18(15)5-7-22(12-18)17(23)16-4-6-19-13-20-16;3-2(4,5)1(6)7/h4,6,13-15H,2-3,5,7-12H2,1H3;(H,6,7)/t15-,18-;/m1./s1.
What are the key properties of [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).