2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O4 — CID 171321329

IUPAC2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCn1ncc2ccccc21)CC1CCCN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4.2C2HF3O2/c1-18(13-15-7-5-9-19(15)2)10-11-20-16-8-4-3-6-14(16)12-17-20;2*3-2(4,5)1(6)7/h3-4,6,8,12,15H,5,7,9-11,13H2,1-2H3;2*(H,6,7)
InChIKeyTUKMAMJWMWDHGD-UHFFFAOYSA-N
MW500.44 g/mol
LogP3.33
Rot. Bonds5

About 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321329) has the molecular formula C20H26F6N4O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171321329
Molecular FormulaC20H26F6N4O4
Molecular Weight500.44 g/mol
Exact Mass500.19
IUPAC Name2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCn1ncc2ccccc21)CC1CCCN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4.2C2HF3O2/c1-18(13-15-7-5-9-19(15)2)10-11-20-16-8-4-3-6-14(16)12-17-20;2*3-2(4,5)1(6)7/h3-4,6,8,12,15H,5,7,9-11,13H2,1-2H3;2*(H,6,7)
InChIKeyTUKMAMJWMWDHGD-UHFFFAOYSA-N
XLogP3.33
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]indazole;2,2,2-trifluoroacetic acid
CID 154887716
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropan-2-one
CID 79318976
1-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225186
N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154887248
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-phenylpropan-2-ol
CID 79318601
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(1-methylpiperidin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889287
1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 110107960
N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1-oxidopyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154886003
6-indazol-1-yl-2,2-dimethylhexanoic acid
CID 106714165
1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylpropane-1,2-diamine
CID 79318693
3-indazol-1-ylpropanoic acid
CID 805922
2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
CID 77081369

Frequently Asked Questions

What is the IUPAC name of 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 171321329) is 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(CCn1ncc2ccccc21)CC1CCCN1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TUKMAMJWMWDHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4.2C2HF3O2/c1-18(13-15-7-5-9-19(15)2)10-11-20-16-8-4-3-6-14(16)12-17-20;2*3-2(4,5)1(6)7/h3-4,6,8,12,15H,5,7,9-11,13H2,1-2H3;2*(H,6,7).
What are the key properties of 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indazol-1-yl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).