azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C41H53ClF3N10O5+ — CID 169156945

IUPACazetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCCC(C)CC[NH+](CC(=O)O)CC1CNC1.CN(C)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C=O)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H28ClF3N8O3.C12H24N2O2/c1-37(2)19-5-7-20(8-6-19)41-16-22(25(36-41)29(31,32)33)24-15-34-26(38(24)3)27(43)35-18-4-9-21(23(30)14-18)28(44)40-12-10-39(17-42)11-13-40;1-3-10(2)4-5-14(9-12(15)16)8-11-6-13-7-11/h4-9,14-17H,10-13H2,1-3H3,(H,35,43);10-11,13H,3-9H2,1-2H3,(H,15,16)/p+1
InChIKeyZAQHUVSTHMADTF-UHFFFAOYSA-O
MW858.39 g/mol
LogP3.79
Rot. Bonds15

About azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 169156945) has the molecular formula C41H53ClF3N10O5+ and a molecular weight of 858.39 g/mol. Its IUPAC name is azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Nameazetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID169156945
Molecular FormulaC41H53ClF3N10O5+
Molecular Weight858.39 g/mol
Exact Mass857.38
IUPAC Nameazetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCCC(C)CC[NH+](CC(=O)O)CC1CNC1.CN(C)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C=O)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H28ClF3N8O3.C12H24N2O2/c1-37(2)19-5-7-20(8-6-19)41-16-22(25(36-41)29(31,32)33)24-15-34-26(38(24)3)27(43)35-18-4-9-21(23(30)14-18)28(44)40-12-10-39(17-42)11-13-40;1-3-10(2)4-5-14(9-12(15)16)8-11-6-13-7-11/h4-9,14-17H,10-13H2,1-3H3,(H,35,43);10-11,13H,3-9H2,1-2H3,(H,15,16)/p+1
InChIKeyZAQHUVSTHMADTF-UHFFFAOYSA-O
XLogP3.79
TPSA162.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500858.39
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 169156945) is azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is CCC(C)CC[NH+](CC(=O)O)CC1CNC1.CN(C)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C=O)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)cc1.
What is the InChIKey of azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is ZAQHUVSTHMADTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28ClF3N8O3.C12H24N2O2/c1-37(2)19-5-7-20(8-6-19)41-16-22(25(36-41)29(31,32)33)24-15-34-26(38(24)3)27(43)35-18-4-9-21(23(30)14-18)28(44)40-12-10-39(17-42)11-13-40;1-3-10(2)4-5-14(9-12(15)16)8-11-6-13-7-11/h4-9,14-17H,10-13H2,1-3H3,(H,35,43);10-11,13H,3-9H2,1-2H3,(H,15,16)/p+1.
What are the key properties of azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 858.39 g/mol, XLogP of 3.79, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl-(carboxymethyl)-(3-methylpentyl)azanium;N-[3-chloro-4-(4-formylpiperazine-1-carbonyl)phenyl]-5-[1-[4-(dimethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 169156945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).