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

C20H27F3N4O4 — CID 155847017

IUPAC[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-24-11-15-10-21(9-14-3-4-14)12-18(15)5-8-22(13-18)17(23)16-19-6-2-7-20-16;3-2(4,5)1(6)7/h2,6-7,14-15H,3-5,8-13H2,1H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyWEQHGXXHOZHLRF-QVNYQEOOSA-N
MW444.45 g/mol
LogP1.93
Rot. Bonds5

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

[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847017) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847017
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-24-11-15-10-21(9-14-3-4-14)12-18(15)5-8-22(13-18)17(23)16-19-6-2-7-20-16;3-2(4,5)1(6)7/h2,6-7,14-15H,3-5,8-13H2,1H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyWEQHGXXHOZHLRF-QVNYQEOOSA-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 [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-(hydroxymethyl)-2-(2-pyrimidinyl)-2,8-diazaspiro[4.5]dec-8-yl](1-methyl-1H-imidazol-2-yl)methanone
CID 91921964
(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826117
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155827901
2-[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828165
(4R,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831502
2-Ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155837930
(4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155844012
[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155844181
(4R,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155844535
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850079
[8-(Cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850284
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155851395

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847017) is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WEQHGXXHOZHLRF-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-24-11-15-10-21(9-14-3-4-14)12-18(15)5-8-22(13-18)17(23)16-19-6-2-7-20-16;3-2(4,5)1(6)7/h2,6-7,14-15H,3-5,8-13H2,1H3;(H,6,7)/t15-,18+;/m0./s1.
What are the key properties of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-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 [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).