tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate

C30H39ClF3N9O6 — CID 158528966

IUPACtert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H38ClN9O4.C2HF3O2/c1-6-37-18-10-8-9-17(25(39)33-16-11-13-36(14-12-16)27(41)42-28(3,4)5)21(18)38(7-2)19(37)15-32-26(40)20-23(30)35-24(31)22(29)34-20;3-2(4,5)1(6)7/h8-10,16H,6-7,11-15H2,1-5H3,(H5-,30,31,32,33,35,39,40);(H,6,7)
InChIKeyQWAJZRCVQHIQEP-UHFFFAOYSA-N
MW714.15 g/mol
LogP1.93
Rot. Bonds7

About tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate

tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate (PubChem CID 158528966) has the molecular formula C30H39ClF3N9O6 and a molecular weight of 714.15 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate
PubChem CID158528966
Molecular FormulaC30H39ClF3N9O6
Molecular Weight714.15 g/mol
Exact Mass713.27
IUPAC Nametert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H38ClN9O4.C2HF3O2/c1-6-37-18-10-8-9-17(25(39)33-16-11-13-36(14-12-16)27(41)42-28(3,4)5)21(18)38(7-2)19(37)15-32-26(40)20-23(30)35-24(31)22(29)34-20;3-2(4,5)1(6)7/h8-10,16H,6-7,11-15H2,1-5H3,(H5-,30,31,32,33,35,39,40);(H,6,7)
InChIKeyQWAJZRCVQHIQEP-UHFFFAOYSA-N
XLogP1.93
TPSA214.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.15
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Felcisetrag
CID 11961293
2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide
CID 56595551
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 71712328
tert-butyl 4-(4-carbamoyl-1H-benzimidazole-2-carbonyl)piperazine-1-carboxylate
CID 125504876
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134153891
tert-butyl N-[1-(4-carbamoyl-1H-benzimidazole-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 137633902
tert-butyl 4-[(4-carbamoyl-1H-benzimidazole-2-carbonyl)amino]piperidine-1-carboxylate
CID 137634803
tert-butyl N-[1-(4-carbamoyl-1H-benzimidazole-2-carbonyl)piperidin-4-yl]carbamate
CID 137640545
2-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-benzimidazole-2,4-dicarboxamide
CID 137642996
tert-butyl 4-[[1-(4-carbamoyl-1H-benzimidazole-2-carbonyl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 137643739
tert-butyl N-[1-(4-carbamoyl-6-fluoro-1H-benzimidazole-2-carbonyl)piperidin-4-yl]carbamate
CID 137644549
tert-butyl 4-[4-[(4-carbamoyl-1H-benzimidazole-2-carbonyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 137645432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate (CID 158528966) is tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is QWAJZRCVQHIQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN9O4.C2HF3O2/c1-6-37-18-10-8-9-17(25(39)33-16-11-13-36(14-12-16)27(41)42-28(3,4)5)21(18)38(7-2)19(37)15-32-26(40)20-23(30)35-24(31)22(29)34-20;3-2(4,5)1(6)7/h8-10,16H,6-7,11-15H2,1-5H3,(H5-,30,31,32,33,35,39,40);(H,6,7).
What are the key properties of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate?
tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 714.15 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 158528966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).