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

C22H34F3N3O4 — CID 155824123

IUPAC4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3OCCCC3(COCC3CCCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O2.C2HF3O2/c1-22-12-18(11-21-22)13-23-9-7-19-20(15-23,8-4-10-25-19)16-24-14-17-5-2-3-6-17;3-2(4,5)1(6)7/h11-12,17,19H,2-10,13-16H2,1H3;(H,6,7)
InChIKeyQWCABJWLVKJDQG-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.63
Rot. Bonds6

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

4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155824123) has the molecular formula C22H34F3N3O4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155824123
Molecular FormulaC22H34F3N3O4
Molecular Weight461.53 g/mol
Exact Mass461.25
IUPAC Name4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3OCCCC3(COCC3CCCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O2.C2HF3O2/c1-22-12-18(11-21-22)13-23-9-7-19-20(15-23,8-4-10-25-19)16-24-14-17-5-2-3-6-17;3-2(4,5)1(6)7/h11-12,17,19H,2-10,13-16H2,1H3;(H,6,7)
InChIKeyQWCABJWLVKJDQG-UHFFFAOYSA-N
XLogP3.63
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155824123) is 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3OCCCC3(COCC3CCCC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is QWCABJWLVKJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.C2HF3O2/c1-22-12-18(11-21-22)13-23-9-7-19-20(15-23,8-4-10-25-19)16-24-14-17-5-2-3-6-17;3-2(4,5)1(6)7/h11-12,17,19H,2-10,13-16H2,1H3;(H,6,7).
What are the key properties of 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 461.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).