4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C22H27F4N3O3 — CID 118744990

IUPAC4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCn1cc2c(n1)CN(Cc1ccc(F)cc1)CC2COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3O.C2HF3O2/c1-2-24-11-19-17(14-25-13-16-3-4-16)10-23(12-20(19)22-24)9-15-5-7-18(21)8-6-15;3-2(4,5)1(6)7/h5-8,11,16-17H,2-4,9-10,12-14H2,1H3;(H,6,7)
InChIKeyWYGVWGODXLPJTG-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.20
Rot. Bonds7

About 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118744990) has the molecular formula C22H27F4N3O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118744990
Molecular FormulaC22H27F4N3O3
Molecular Weight457.47 g/mol
Exact Mass457.20
IUPAC Name4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCn1cc2c(n1)CN(Cc1ccc(F)cc1)CC2COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26FN3O.C2HF3O2/c1-2-24-11-19-17(14-25-13-16-3-4-16)10-23(12-20(19)22-24)9-15-5-7-18(21)8-6-15;3-2(4,5)1(6)7/h5-8,11,16-17H,2-4,9-10,12-14H2,1H3;(H,6,7)
InChIKeyWYGVWGODXLPJTG-UHFFFAOYSA-N
XLogP4.20
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 118744990) is 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CCn1cc2c(n1)CN(Cc1ccc(F)cc1)CC2COCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is WYGVWGODXLPJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O.C2HF3O2/c1-2-24-11-19-17(14-25-13-16-3-4-16)10-23(12-20(19)22-24)9-15-5-7-18(21)8-6-15;3-2(4,5)1(6)7/h5-8,11,16-17H,2-4,9-10,12-14H2,1H3;(H,6,7).
What are the key properties of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 457.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).