6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O4S — CID 118745847

IUPAC6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3c(CN4CCCC4)n[nH]c3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-13-4-5-14(22-13)10-21-9-6-15-16(18-19-17(15)12-21)11-20-7-2-3-8-20;2*3-2(4,5)1(6)7/h4-5H,2-3,6-12H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyUDSIOHFWOVKJBW-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.20
Rot. Bonds4

About 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745847) has the molecular formula C21H26F6N4O4S and a molecular weight of 544.52 g/mol. Its IUPAC name is 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745847
Molecular FormulaC21H26F6N4O4S
Molecular Weight544.52 g/mol
Exact Mass544.16
IUPAC Name6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3c(CN4CCCC4)n[nH]c3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-13-4-5-14(22-13)10-21-9-6-15-16(18-19-17(15)12-21)11-20-7-2-3-8-20;2*3-2(4,5)1(6)7/h4-5H,2-3,6-12H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyUDSIOHFWOVKJBW-UHFFFAOYSA-N
XLogP4.20
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118745847) is 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCc3c(CN4CCCC4)n[nH]c3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UDSIOHFWOVKJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.2C2HF3O2/c1-13-4-5-14(22-13)10-21-9-6-15-16(18-19-17(15)12-21)11-20-7-2-3-8-20;2*3-2(4,5)1(6)7/h4-5H,2-3,6-12H2,1H3,(H,18,19);2*(H,6,7).
What are the key properties of 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).