N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C19H24F6N4O4S — CID 118745846

IUPACN,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3c(CN(C)C)n[nH]c3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4S.2C2HF3O2/c1-11-4-5-12(20-11)8-19-7-6-13-14(9-18(2)3)16-17-15(13)10-19;2*3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3,(H,16,17);2*(H,6,7)
InChIKeyVYCCOPXAFKJKOI-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.67
Rot. Bonds4

About N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745846) has the molecular formula C19H24F6N4O4S and a molecular weight of 518.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745846
Molecular FormulaC19H24F6N4O4S
Molecular Weight518.48 g/mol
Exact Mass518.14
IUPAC NameN,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3c(CN(C)C)n[nH]c3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4S.2C2HF3O2/c1-11-4-5-12(20-11)8-19-7-6-13-14(9-18(2)3)16-17-15(13)10-19;2*3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3,(H,16,17);2*(H,6,7)
InChIKeyVYCCOPXAFKJKOI-UHFFFAOYSA-N
XLogP3.67
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 118745846) is N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCc3c(CN(C)C)n[nH]c3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VYCCOPXAFKJKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S.2C2HF3O2/c1-11-4-5-12(20-11)8-19-7-6-13-14(9-18(2)3)16-17-15(13)10-19;2*3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3,(H,16,17);2*(H,6,7).
What are the key properties of N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-[(5-methylthiophen-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).