3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)

C33H31F13N8O9 — CID 158569811

IUPAC3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)c1ccc(F)c(-c2ccc3cnc(Nc4cnccc4N4CCC[C@H](N)C4)n3n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN8O.4C2HF3O2/c1-32(2)24(35)16-5-7-20(26)19(12-16)21-8-6-18-13-29-25(34(18)31-21)30-22-14-28-10-9-23(22)33-11-3-4-17(27)15-33;4*3-2(4,5)1(6)7/h5-10,12-14,17H,3-4,11,15,27H2,1-2H3,(H,29,30);4*(H,6,7)/t17-;;;;/m0..../s1
InChIKeyHRYAUTBCGFGAGJ-UYVPJCOTSA-N
MW930.63 g/mol
LogP5.84
Rot. Bonds5

About 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)

3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158569811) has the molecular formula C33H31F13N8O9 and a molecular weight of 930.63 g/mol. Its IUPAC name is 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID158569811
Molecular FormulaC33H31F13N8O9
Molecular Weight930.63 g/mol
Exact Mass930.20
IUPAC Name3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)c1ccc(F)c(-c2ccc3cnc(Nc4cnccc4N4CCC[C@H](N)C4)n3n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN8O.4C2HF3O2/c1-32(2)24(35)16-5-7-20(26)19(12-16)21-8-6-18-13-29-25(34(18)31-21)30-22-14-28-10-9-23(22)33-11-3-4-17(27)15-33;4*3-2(4,5)1(6)7/h5-10,12-14,17H,3-4,11,15,27H2,1-2H3,(H,29,30);4*(H,6,7)/t17-;;;;/m0..../s1
InChIKeyHRYAUTBCGFGAGJ-UYVPJCOTSA-N
XLogP5.84
TPSA253.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500930.63
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 89158608
N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2-fluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007263
[(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid
CID 90311361
N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007352
[(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 90311965
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90251834
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-fluoro-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 77420790
2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 71007296
N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
CID 123257094
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-(5-ethoxy-2-fluorophenyl)pyridine-2-carboxamide
CID 77420793
N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(1-fluorocyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123615787
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-(2-fluoro-5-propan-2-yloxyphenyl)pyridine-2-carboxamide
CID 77420726

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 158569811) is 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)c1ccc(F)c(-c2ccc3cnc(Nc4cnccc4N4CCC[C@H](N)C4)n3n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is HRYAUTBCGFGAGJ-UYVPJCOTSA-N. The full InChI is InChI=1S/C25H27FN8O.4C2HF3O2/c1-32(2)24(35)16-5-7-20(26)19(12-16)21-8-6-18-13-29-25(34(18)31-21)30-22-14-28-10-9-23(22)33-11-3-4-17(27)15-33;4*3-2(4,5)1(6)7/h5-10,12-14,17H,3-4,11,15,27H2,1-2H3,(H,29,30);4*(H,6,7)/t17-;;;;/m0..../s1.
What are the key properties of 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid)?
3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 930.63 g/mol, XLogP of 5.84, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-4-fluoro-N,N-dimethylbenzamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158569811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).