5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O5S — CID 155837845

IUPAC5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4OS.2C2HF3O2/c1-15-5-8-25-19(15)13-22-10-17-4-7-21-23(17)12-18(11-22)24-14-16-3-2-6-20-9-16;2*3-2(4,5)1(6)7/h2-9,18H,10-14H2,1H3;2*(H,6,7)
InChIKeyPNVJSXFWWYTRNB-UHFFFAOYSA-N
MW582.52 g/mol
LogP4.52
Rot. Bonds5

About 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837845) has the molecular formula C23H24F6N4O5S and a molecular weight of 582.52 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837845
Molecular FormulaC23H24F6N4O5S
Molecular Weight582.52 g/mol
Exact Mass582.14
IUPAC Name5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccsc1CN1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4OS.2C2HF3O2/c1-15-5-8-25-19(15)13-22-10-17-4-7-21-23(17)12-18(11-22)24-14-16-3-2-6-20-9-16;2*3-2(4,5)1(6)7/h2-9,18H,10-14H2,1H3;2*(H,6,7)
InChIKeyPNVJSXFWWYTRNB-UHFFFAOYSA-N
XLogP4.52
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155837845) is 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccsc1CN1Cc2ccnn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PNVJSXFWWYTRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.2C2HF3O2/c1-15-5-8-25-19(15)13-22-10-17-4-7-21-23(17)12-18(11-22)24-14-16-3-2-6-20-9-16;2*3-2(4,5)1(6)7/h2-9,18H,10-14H2,1H3;2*(H,6,7).
What are the key properties of 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).