(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C21H27F7N4O5 — CID 155826117

IUPAC(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O.2C2HF3O2/c1-23-10-14-9-21(8-13-2-3-13)11-17(14)4-5-22(12-17)16-19-6-15(18)7-20-16;2*3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3;2*(H,6,7)/t14-,17+;;/m0../s1
InChIKeyOZTIABQUDKXGHB-LKCMVLIGSA-N
MW548.46 g/mol
LogP3.07
Rot. Bonds5

About (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826117) has the molecular formula C21H27F7N4O5 and a molecular weight of 548.46 g/mol. Its IUPAC name is (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826117
Molecular FormulaC21H27F7N4O5
Molecular Weight548.46 g/mol
Exact Mass548.19
IUPAC Name(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN4O.2C2HF3O2/c1-23-10-14-9-21(8-13-2-3-13)11-17(14)4-5-22(12-17)16-19-6-15(18)7-20-16;2*3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3;2*(H,6,7)/t14-,17+;;/m0../s1
InChIKeyOZTIABQUDKXGHB-LKCMVLIGSA-N
XLogP3.07
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

Methyl 2-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoate
CID 135382789
(5R,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 97483315
(4R,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97483586
(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 97487090
(4S,5S)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane
CID 124796738
(5S,9R)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124809339
(5S,9S)-9-(cyclopropylmethoxymethyl)-2-(5-fluoropyrimidin-2-yl)-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124809340
1-[4-(Cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 133142677
8-(5-Fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155824363
1-[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824430
5-(Ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155825567
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155827901

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (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) is (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OZTIABQUDKXGHB-LKCMVLIGSA-N. The full InChI is InChI=1S/C17H25FN4O.2C2HF3O2/c1-23-10-14-9-21(8-13-2-3-13)11-17(14)4-5-22(12-17)16-19-6-15(18)7-20-16;2*3-2(4,5)1(6)7/h6-7,13-14H,2-5,8-12H2,1H3;2*(H,6,7)/t14-,17+;;/m0../s1.
What are the key properties of (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(cyclopropylmethyl)-7-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).