N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H24F4N8O3 — CID 166240817

IUPACN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc2c(N3CCN(C(=O)NCc4ccc(CN)cc4F)CC3)nccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN8O.C2HF3O2/c1-13-24-25-18-17(22-4-5-28(13)18)26-6-8-27(9-7-26)19(29)23-12-15-3-2-14(11-21)10-16(15)20;3-2(4,5)1(6)7/h2-5,10H,6-9,11-12,21H2,1H3,(H,23,29);(H,6,7)
InChIKeyFFLPZXDPBCGBOR-UHFFFAOYSA-N
MW512.47 g/mol
LogP1.70
Rot. Bonds4

About N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166240817) has the molecular formula C21H24F4N8O3 and a molecular weight of 512.47 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166240817
Molecular FormulaC21H24F4N8O3
Molecular Weight512.47 g/mol
Exact Mass512.19
IUPAC NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc2c(N3CCN(C(=O)NCc4ccc(CN)cc4F)CC3)nccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23FN8O.C2HF3O2/c1-13-24-25-18-17(22-4-5-28(13)18)26-6-8-27(9-7-26)19(29)23-12-15-3-2-14(11-21)10-16(15)20;3-2(4,5)1(6)7/h2-5,10H,6-9,11-12,21H2,1H3,(H,23,29);(H,6,7)
InChIKeyFFLPZXDPBCGBOR-UHFFFAOYSA-N
XLogP1.70
TPSA141.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-1-carboxamide
CID 79155872
N'-[(4-fluorophenyl)methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 166344245
(5-methylthiophen-2-yl)-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methanone
CID 91818629
[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 91818651
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 166252405
(3-methylthiophen-2-yl)-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methanone
CID 91818642
2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56806210
4-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155944947
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 47767998
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 63359488
[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165435128
N-[(2-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 51274238

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 166240817) is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1nnc2c(N3CCN(C(=O)NCc4ccc(CN)cc4F)CC3)nccn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FFLPZXDPBCGBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN8O.C2HF3O2/c1-13-24-25-18-17(22-4-5-28(13)18)26-6-8-27(9-7-26)19(29)23-12-15-3-2-14(11-21)10-16(15)20;3-2(4,5)1(6)7/h2-5,10H,6-9,11-12,21H2,1H3,(H,23,29);(H,6,7).
What are the key properties of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166240817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).