8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C18H23F3N6O3 — CID 118743756

IUPAC8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4ccn[nH]4)CC3)C2)nc1
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-5-17-15(18-6-1)20-14-10-16(23-12-14)3-8-22(9-4-16)11-13-2-7-19-21-13;3-2(4,5)1(6)7/h1-2,5-7,14H,3-4,8-12H2,(H,19,21)(H,17,18,20);(H,6,7)
InChIKeyHXYPLAKLTVYCHT-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.07
Rot. Bonds4

About 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118743756) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118743756
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4ccn[nH]4)CC3)C2)nc1
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-5-17-15(18-6-1)20-14-10-16(23-12-14)3-8-22(9-4-16)11-13-2-7-19-21-13;3-2(4,5)1(6)7/h1-2,5-7,14H,3-4,8-12H2,(H,19,21)(H,17,18,20);(H,6,7)
InChIKeyHXYPLAKLTVYCHT-UHFFFAOYSA-N
XLogP2.07
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118743756) is 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4ccn[nH]4)CC3)C2)nc1.
What is the InChIKey of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HXYPLAKLTVYCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.C2HF3O2/c1-5-17-15(18-6-1)20-14-10-16(23-12-14)3-8-22(9-4-16)11-13-2-7-19-21-13;3-2(4,5)1(6)7/h1-2,5-7,14H,3-4,8-12H2,(H,19,21)(H,17,18,20);(H,6,7).
What are the key properties of 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 428.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).