2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O5S — CID 171685871

IUPAC2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2nccs2)Cc2cn(CC3CCCC3)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4OS.2C2HF3O2/c1-23-13-16-10-21(12-17-19-6-7-24-17)9-15-11-22(20-18(15)16)8-14-4-2-3-5-14;2*3-2(4,5)1(6)7/h6-7,11,14,16H,2-5,8-10,12-13H2,1H3;2*(H,6,7)
InChIKeyLSKSYHQZOWQMCX-UHFFFAOYSA-N
MW574.54 g/mol
LogP4.54
Rot. Bonds6

About 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171685871) has the molecular formula C22H28F6N4O5S and a molecular weight of 574.54 g/mol. Its IUPAC name is 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID171685871
Molecular FormulaC22H28F6N4O5S
Molecular Weight574.54 g/mol
Exact Mass574.17
IUPAC Name2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2nccs2)Cc2cn(CC3CCCC3)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4OS.2C2HF3O2/c1-23-13-16-10-21(12-17-19-6-7-24-17)9-15-11-22(20-18(15)16)8-14-4-2-3-5-14;2*3-2(4,5)1(6)7/h6-7,11,14,16H,2-5,8-10,12-13H2,1H3;2*(H,6,7)
InChIKeyLSKSYHQZOWQMCX-UHFFFAOYSA-N
XLogP4.54
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[[2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155828623
2-(cyclopentylmethyl)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 131663369
(7R)-2-(cyclopentylmethyl)-5-(furan-3-ylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382628
2-[[2-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methyl]-1,3-thiazole
CID 131653814
2-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155829124
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694918
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155855650
2-(cyclopentylmethyl)-7-(methoxymethyl)-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 134072135
2-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155828740
2-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746695
(7S)-2-ethyl-7-(methoxymethyl)-5-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382547
(7R)-2-(cyclopropylmethyl)-7-(ethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97382618

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 171685871) is 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCC1CN(Cc2nccs2)Cc2cn(CC3CCCC3)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSKSYHQZOWQMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.2C2HF3O2/c1-23-13-16-10-21(12-17-19-6-7-24-17)9-15-11-22(20-18(15)16)8-14-4-2-3-5-14;2*3-2(4,5)1(6)7/h6-7,11,14,16H,2-5,8-10,12-13H2,1H3;2*(H,6,7).
What are the key properties of 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).