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

C23H29F3N4O5 — CID 155866704

IUPAC[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)cc1C(=O)N1CCC2OCCCC2(COCc2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O3.C2HF3O2/c1-16-18(12-24(2)23-16)20(26)25-10-6-19-21(14-25,7-3-11-28-19)15-27-13-17-4-8-22-9-5-17;3-2(4,5)1(6)7/h4-5,8-9,12,19H,3,6-7,10-11,13-15H2,1-2H3;(H,6,7)
InChIKeyOZEJTZNQDMQBFN-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.98
Rot. Bonds5

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

[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866704) has the molecular formula C23H29F3N4O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155866704
Molecular FormulaC23H29F3N4O5
Molecular Weight498.50 g/mol
Exact Mass498.21
IUPAC Name[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)cc1C(=O)N1CCC2OCCCC2(COCc2ccncc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O3.C2HF3O2/c1-16-18(12-24(2)23-16)20(26)25-10-6-19-21(14-25,7-3-11-28-19)15-27-13-17-4-8-22-9-5-17;3-2(4,5)1(6)7/h4-5,8-9,12,19H,3,6-7,10-11,13-15H2,1-2H3;(H,6,7)
InChIKeyOZEJTZNQDMQBFN-UHFFFAOYSA-N
XLogP2.98
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834828
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-fluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
CID 155866841
6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845053
[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97364132
1-[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97364144
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 131658311
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
[(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3-methylfuran-2-yl)methanone
CID 97422638
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131645023
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155841898
(3aS,7aR)-3a-(pyridin-4-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697129

Frequently Asked Questions

What is the IUPAC name of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155866704) is [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nn(C)cc1C(=O)N1CCC2OCCCC2(COCc2ccncc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OZEJTZNQDMQBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.C2HF3O2/c1-16-18(12-24(2)23-16)20(26)25-10-6-19-21(14-25,7-3-11-28-19)15-27-13-17-4-8-22-9-5-17;3-2(4,5)1(6)7/h4-5,8-9,12,19H,3,6-7,10-11,13-15H2,1-2H3;(H,6,7).
What are the key properties of [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 498.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).