9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O5 — CID 155865676

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-22-10-14(9-20-22)11-23-7-2-4-17(13-23)8-15(12-24-17)21-16-18-5-3-6-19-16;2*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,18,19,21);2*(H,6,7)
InChIKeyBBSCPIIBWMSPSC-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.71
Rot. Bonds4

About 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865676) has the molecular formula C21H26F6N6O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155865676
Molecular FormulaC21H26F6N6O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-22-10-14(9-20-22)11-23-7-2-4-17(13-23)8-15(12-24-17)21-16-18-5-3-6-19-16;2*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,18,19,21);2*(H,6,7)
InChIKeyBBSCPIIBWMSPSC-UHFFFAOYSA-N
XLogP2.71
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021673
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371822
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813695
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813696
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660203
5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155823443
3-Imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823978
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
9-[(1-Methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827926
(5R,9S)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828447

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155865676) is 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BBSCPIIBWMSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2C2HF3O2/c1-22-10-14(9-20-22)11-23-7-2-4-17(13-23)8-15(12-24-17)21-16-18-5-3-6-19-16;2*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3,(H,18,19,21);2*(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).