N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid

C30H33F6N9O3 — CID 157024867

IUPACN-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCC1CCN(CC2CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32F3N9O.C2HF3O2/c1-2-19-9-20(3-4-21(19)27(41)35-12-17-5-7-39(15-17)16-18-10-32-11-18)37-25-26-34-14-23(40(26)8-6-33-25)22-13-36-38-24(22)28(29,30)31;3-2(4,5)1(6)7/h3-4,6,8-9,13-14,17-18,32H,2,5,7,10-12,15-16H2,1H3,(H,33,37)(H,35,41)(H,36,38);(H,6,7)
InChIKeyYSPQUBPODGPJCT-UHFFFAOYSA-N
MW681.64 g/mol
LogP4.35
Rot. Bonds9

About N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid

N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 157024867) has the molecular formula C30H33F6N9O3 and a molecular weight of 681.64 g/mol. Its IUPAC name is N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID157024867
Molecular FormulaC30H33F6N9O3
Molecular Weight681.64 g/mol
Exact Mass681.26
IUPAC NameN-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCC1CCN(CC2CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32F3N9O.C2HF3O2/c1-2-19-9-20(3-4-21(19)27(41)35-12-17-5-7-39(15-17)16-18-10-32-11-18)37-25-26-34-14-23(40(26)8-6-33-25)22-13-36-38-24(22)28(29,30)31;3-2(4,5)1(6)7/h3-4,6,8-9,13-14,17-18,32H,2,5,7,10-12,15-16H2,1H3,(H,33,37)(H,35,41)(H,36,38);(H,6,7)
InChIKeyYSPQUBPODGPJCT-UHFFFAOYSA-N
XLogP4.35
TPSA152.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.64
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-amino-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-1-carboxamide
CID 166817962
N-(3-ethoxypropyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157025552
(2S)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]pyrrolidine-2-carboxamide
CID 157025278
N-[3-[[(1R,3S)-3-aminocyclopentanecarbonyl]amino]propyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157024716
N-(2-aminoethyl)-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;formic acid
CID 175356411
N-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]methyl]-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 156780635
N-[4-[(1S,3R)-3-aminocyclopentyl]-4-oxobutyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 166818080
(2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 157025023
2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157025646
(2S,4R)-N-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
CID 157025167
N-(azetidin-3-ylmethyl)-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025062
N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157025351

Frequently Asked Questions

What is the IUPAC name of N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 157024867) is N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCC1CCN(CC2CNC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YSPQUBPODGPJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O.C2HF3O2/c1-2-19-9-20(3-4-21(19)27(41)35-12-17-5-7-39(15-17)16-18-10-32-11-18)37-25-26-34-14-23(40(26)8-6-33-25)22-13-36-38-24(22)28(29,30)31;3-2(4,5)1(6)7/h3-4,6,8-9,13-14,17-18,32H,2,5,7,10-12,15-16H2,1H3,(H,33,37)(H,35,41)(H,36,38);(H,6,7).
What are the key properties of N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 681.64 g/mol, XLogP of 4.35, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157024867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).