1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

C20H24F4N4O3 — CID 118743461

IUPAC1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(F)cc2)Cc2nnn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4O.C2HF3O2/c1-24-12-15-10-22(8-13-4-6-16(19)7-5-13)11-17-18(15)23(21-20-17)9-14-2-3-14;3-2(4,5)1(6)7/h4-7,14-15H,2-3,8-12H2,1H3;(H,6,7)
InChIKeyYKUKJOOLPCVVEV-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.21
Rot. Bonds6

About 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118743461) has the molecular formula C20H24F4N4O3 and a molecular weight of 444.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118743461
Molecular FormulaC20H24F4N4O3
Molecular Weight444.43 g/mol
Exact Mass444.18
IUPAC Name1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(Cc2ccc(F)cc2)Cc2nnn(CC3CC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4O.C2HF3O2/c1-24-12-15-10-22(8-13-4-6-16(19)7-5-13)11-17-18(15)23(21-20-17)9-14-2-3-14;3-2(4,5)1(6)7/h4-7,14-15H,2-3,8-12H2,1H3;(H,6,7)
InChIKeyYKUKJOOLPCVVEV-UHFFFAOYSA-N
XLogP3.21
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzyl-4-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 118741178
1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 118743462
2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine
CID 118745880
5-[(4-ethylphenyl)methyl]-4-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742959
1-(cyclopropylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 118743480
4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744990
4-(ethoxymethyl)-6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745188
6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745346
5-(cyclopropylmethyl)-1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 118745431
2-[[5-[(4-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118745879
1-ethyl-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745885
4-(cyclopropylmethoxymethyl)-6-[(4-fluorophenyl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746174

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 118743461) is 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is COCC1CN(Cc2ccc(F)cc2)Cc2nnn(CC3CC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is YKUKJOOLPCVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O.C2HF3O2/c1-24-12-15-10-22(8-13-4-6-16(19)7-5-13)11-17-18(15)23(21-20-17)9-14-2-3-14;3-2(4,5)1(6)7/h4-7,14-15H,2-3,8-12H2,1H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 444.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).