2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate

C42H51ClFN9O6 — CID 171777632

IUPAC2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
SMILESCOCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](CC(=O)[O-])(CC7CNC7)CC6)CC5)c(Cl)c4)n3C)c(C)c2F)c1C
InChIInChI=1S/C42H51ClFN9O6/c1-26-31(7-8-32(38(26)44)34-22-47-52(27(34)2)15-18-59-4)36-23-46-39(49(36)3)40(56)48-30-5-6-33(35(43)19-30)42(58)51-13-11-50(12-14-51)41(57)29-9-16-53(17-10-29,25-37(54)55)24-28-20-45-21-28/h5-8,19,22-23,28-29,45H,9-18,20-21,24-25H2,1-4H3,(H-,48,54,55,56,58)
InChIKeyVYYWRAVMLOAUAQ-UHFFFAOYSA-N
MW832.38 g/mol
LogP2.74
Rot. Bonds13

About 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate

2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate (PubChem CID 171777632) has the molecular formula C42H51ClFN9O6 and a molecular weight of 832.38 g/mol. Its IUPAC name is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
PubChem CID171777632
Molecular FormulaC42H51ClFN9O6
Molecular Weight832.38 g/mol
Exact Mass831.36
IUPAC Name2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
SMILESCOCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](CC(=O)[O-])(CC7CNC7)CC6)CC5)c(Cl)c4)n3C)c(C)c2F)c1C
InChIInChI=1S/C42H51ClFN9O6/c1-26-31(7-8-32(38(26)44)34-22-47-52(27(34)2)15-18-59-4)36-23-46-39(49(36)3)40(56)48-30-5-6-33(35(43)19-30)42(58)51-13-11-50(12-14-51)41(57)29-9-16-53(17-10-29,25-37(54)55)24-28-20-45-21-28/h5-8,19,22-23,28-29,45H,9-18,20-21,24-25H2,1-4H3,(H-,48,54,55,56,58)
InChIKeyVYYWRAVMLOAUAQ-UHFFFAOYSA-N
XLogP2.74
TPSA166.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?
The IUPAC name of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate (CID 171777632) is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate is COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](CC(=O)[O-])(CC7CNC7)CC6)CC5)c(Cl)c4)n3C)c(C)c2F)c1C.
What is the InChIKey of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?
The InChIKey is VYYWRAVMLOAUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51ClFN9O6/c1-26-31(7-8-32(38(26)44)34-22-47-52(27(34)2)15-18-59-4)36-23-46-39(49(36)3)40(56)48-30-5-6-33(35(43)19-30)42(58)51-13-11-50(12-14-51)41(57)29-9-16-53(17-10-29,25-37(54)55)24-28-20-45-21-28/h5-8,19,22-23,28-29,45H,9-18,20-21,24-25H2,1-4H3,(H-,48,54,55,56,58).
What are the key properties of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?
2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 832.38 g/mol, XLogP of 2.74, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-2-methylphenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 171777632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).