(1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155840502

IUPAC(1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)c2ccn(C)n2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-13-9-20-17(21-10-13)19-6-3-14-5-8-26-18(14)11-24(12-18)16(25)15-4-7-23(2)22-15;3-2(4,5)1(6)7/h4,7,9-10,14H,3,5-6,8,11-12H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyUZVXZFHDPYVTFC-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.89
Rot. Bonds5

About (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840502) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155840502
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name(1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCC2CCOC23CN(C(=O)c2ccn(C)n2)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-13-9-20-17(21-10-13)19-6-3-14-5-8-26-18(14)11-24(12-18)16(25)15-4-7-23(2)22-15;3-2(4,5)1(6)7/h4,7,9-10,14H,3,5-6,8,11-12H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyUZVXZFHDPYVTFC-UHFFFAOYSA-N
XLogP1.89
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(1-Methylpyrazol-3-yl)-(1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744476
6-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]-5H-pyrrolo[3,4-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
CID 177904801
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124246571
N-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 124810780
N-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 124810782
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124812899
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124812901
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 133136972
N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridazine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824861
2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155826054
(2-Ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155826324
N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155837140

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155840502) is (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(C(=O)c2ccn(C)n2)C3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UZVXZFHDPYVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-13-9-20-17(21-10-13)19-6-3-14-5-8-26-18(14)11-24(12-18)16(25)15-4-7-23(2)22-15;3-2(4,5)1(6)7/h4,7,9-10,14H,3,5-6,8,11-12H2,1-2H3,(H,19,20,21);(H,6,7).
What are the key properties of (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).