(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H30F6N4O6 — CID 155830226

IUPAC(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@H]2CO[C@@]3(CCCN(Cc4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-16-5-3-6-18(22-16)13-25-19-9-20(26-14-19)7-4-8-24(15-20)12-17-10-21-23(2)11-17;2*3-2(4,5)1(6)7/h3,5-6,10-11,19H,4,7-9,12-15H2,1-2H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyHJPYTZZDUZXRHM-AAYDIPMQSA-N
MW584.51 g/mol
LogP3.73
Rot. Bonds5

About (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830226) has the molecular formula C24H30F6N4O6 and a molecular weight of 584.51 g/mol. Its IUPAC name is (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830226
Molecular FormulaC24H30F6N4O6
Molecular Weight584.51 g/mol
Exact Mass584.21
IUPAC Name(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@H]2CO[C@@]3(CCCN(Cc4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-16-5-3-6-18(22-16)13-25-19-9-20(26-14-19)7-4-8-24(15-20)12-17-10-21-23(2)11-17;2*3-2(4,5)1(6)7/h3,5-6,10-11,19H,4,7-9,12-15H2,1-2H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyHJPYTZZDUZXRHM-AAYDIPMQSA-N
XLogP3.73
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-Fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 45488336
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97419619
(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97419787
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419864
2-[6-(3-Fluorophenyl)-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 118740141
3-[5-(1,4-Dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]pyridine
CID 155569131
7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
CID 118744324
N,N-dimethyl-2-[[1-methyl-6-[(6-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745834
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
5-(2-methoxyethyl)-1-methyl-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746644
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746713
1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747136

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155830226) is (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CO[C@H]2CO[C@@]3(CCCN(Cc4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HJPYTZZDUZXRHM-AAYDIPMQSA-N. The full InChI is InChI=1S/C20H28N4O2.2C2HF3O2/c1-16-5-3-6-18(22-16)13-25-19-9-20(26-14-19)7-4-8-24(15-20)12-17-10-21-23(2)11-17;2*3-2(4,5)1(6)7/h3,5-6,10-11,19H,4,7-9,12-15H2,1-2H3;2*(H,6,7)/t19-,20+;;/m1../s1.
What are the key properties of (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).