1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H31F7N4O5 — CID 155830184

IUPAC1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(c3ncc(F)cn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN4O.2C2HF3O2/c1-2-25-14-17-5-6-19(24(17)13-15-3-4-15)7-9-23(10-8-19)18-21-11-16(20)12-22-18;2*3-2(4,5)1(6)7/h11-12,15,17H,2-10,13-14H2,1H3;2*(H,6,7)
InChIKeyVQEFSBISPXIAKR-UHFFFAOYSA-N
MW576.51 g/mol
LogP4.13
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830184) has the molecular formula C23H31F7N4O5 and a molecular weight of 576.51 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830184
Molecular FormulaC23H31F7N4O5
Molecular Weight576.51 g/mol
Exact Mass576.22
IUPAC Name1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(c3ncc(F)cn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN4O.2C2HF3O2/c1-2-25-14-17-5-6-19(24(17)13-15-3-4-15)7-9-23(10-8-19)18-21-11-16(20)12-22-18;2*3-2(4,5)1(6)7/h11-12,15,17H,2-10,13-14H2,1H3;2*(H,6,7)
InChIKeyVQEFSBISPXIAKR-UHFFFAOYSA-N
XLogP4.13
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021837
(2S)-8-(5-fluoropyrimidin-2-yl)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decane
CID 97475253
(2R)-8-(5-fluoropyrimidin-2-yl)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decane
CID 97475254
(2S)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane
CID 97475273
(2R)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane
CID 97475274
(2S)-1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
CID 97476385
(2R)-1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
CID 97476386
(3R)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97483213
(3S)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97483214
3-(Cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 131638577

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155830184) is 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCOCC1CCC2(CCN(c3ncc(F)cn3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VQEFSBISPXIAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O.2C2HF3O2/c1-2-25-14-17-5-6-19(24(17)13-15-3-4-15)7-9-23(10-8-19)18-21-11-16(20)12-22-18;2*3-2(4,5)1(6)7/h11-12,15,17H,2-10,13-14H2,1H3;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).