4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H34F6N4O5 — CID 155869063

IUPAC4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(COCC2CC2)C2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.2C2HF3O2/c1-21-12-18(14-24-13-16-3-4-16)19(15-21)5-7-23(8-6-19)11-17-9-20-22(2)10-17;2*3-2(4,5)1(6)7/h9-10,16,18H,3-8,11-15H2,1-2H3;2*(H,6,7)
InChIKeyHRZDHBAMIVYSEZ-UHFFFAOYSA-N
MW560.54 g/mol
LogP3.26
Rot. Bonds6

About 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869063) has the molecular formula C23H34F6N4O5 and a molecular weight of 560.54 g/mol. Its IUPAC name is 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869063
Molecular FormulaC23H34F6N4O5
Molecular Weight560.54 g/mol
Exact Mass560.24
IUPAC Name4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(COCC2CC2)C2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.2C2HF3O2/c1-21-12-18(14-24-13-16-3-4-16)19(15-21)5-7-23(8-6-19)11-17-9-20-22(2)10-17;2*3-2(4,5)1(6)7/h9-10,16,18H,3-8,11-15H2,1-2H3;2*(H,6,7)
InChIKeyHRZDHBAMIVYSEZ-UHFFFAOYSA-N
XLogP3.26
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

{8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]dec-4-yl}methyl methyl ether
CID 91922091
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746970
(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023690
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826315
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155827803
ethyl (3aS,8aR)-5-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155829434
1-(Cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155829737
(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155833879
2-(Cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155835481
5-(Cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 155838935
4-(Cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839230
8-[(1-Ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155840266

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155869063) is 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CN1CC(COCC2CC2)C2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HRZDHBAMIVYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.2C2HF3O2/c1-21-12-18(14-24-13-16-3-4-16)19(15-21)5-7-23(8-6-19)11-17-9-20-22(2)10-17;2*3-2(4,5)1(6)7/h9-10,16,18H,3-8,11-15H2,1-2H3;2*(H,6,7).
What are the key properties of 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxymethyl)-2-methyl-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).