6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C24H30F6N4O6 — CID 155828186

IUPAC6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3OCCCC3(COCc3ccncc3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-23-12-18(11-22-23)13-24-9-5-19-20(15-24,6-2-10-26-19)16-25-14-17-3-7-21-8-4-17;2*3-2(4,5)1(6)7/h3-4,7-8,11-12,19H,2,5-6,9-10,13-16H2,1H3;2*(H,6,7)
InChIKeyIHWMQIPAVPFKIH-UHFFFAOYSA-N
MW584.51 g/mol
LogP3.67
Rot. Bonds6

About 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828186) has the molecular formula C24H30F6N4O6 and a molecular weight of 584.51 g/mol. Its IUPAC name is 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828186
Molecular FormulaC24H30F6N4O6
Molecular Weight584.51 g/mol
Exact Mass584.21
IUPAC Name6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3OCCCC3(COCc3ccncc3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-23-12-18(11-22-23)13-24-9-5-19-20(15-24,6-2-10-26-19)16-25-14-17-3-7-21-8-4-17;2*3-2(4,5)1(6)7/h3-4,7-8,11-12,19H,2,5-6,9-10,13-16H2,1H3;2*(H,6,7)
InChIKeyIHWMQIPAVPFKIH-UHFFFAOYSA-N
XLogP3.67
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828186) is 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3OCCCC3(COCc3ccncc3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IHWMQIPAVPFKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.2C2HF3O2/c1-23-12-18(11-22-23)13-24-9-5-19-20(15-24,6-2-10-26-19)16-25-14-17-3-7-21-8-4-17;2*3-2(4,5)1(6)7/h3-4,7-8,11-12,19H,2,5-6,9-10,13-16H2,1H3;2*(H,6,7).
What are the key properties of 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).