tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

C94H110Cl4F6N26O13 — CID 158068610

About tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158068610) has the molecular formula C94H110Cl4F6N26O13 and a molecular weight of 2067.88 g/mol. Its IUPAC name is tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158068610
• Molecular Formula: C94H110Cl4F6N26O13
• Molecular Weight: 2067.88 g/mol
• Exact Mass: 2064.74
• IUPAC Name: tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(C2CCNCC2)nc2cnn(C)c(=O)c21.CC#CCn1c(Cl)nc2ccnc(Cl)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccnc(Cl)c21.CC#CCn1cnc2ccnc(Cl)c21.Cn1ncc2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N5O3.C19H24ClN5O2.C16H23N5O3.C15H19N5O.C10H7Cl2N3.C10H8ClN3.2C2HF3O2/c1-6-7-10-25-16-15(13-21-23(5)18(16)26)22-17(25)14-8-11-24(12-9-14)19(27)28-20(2,3)4;1-5-6-9-25-15-14(7-8-21-16(15)20)22-17(25)23-10-12-24(13-11-23)18(26)27-19(2,3)4;1-16(2,3)24-15(23)21-7-5-10(6-8-21)13-18-11-9-17-20(4)14(22)12(11)19-13;1-3-4-9-20-13-12(10-17-19(2)15(13)21)18-14(20)11-5-7-16-8-6-11;1-2-3-6-15-8-7(14-10(15)12)4-5-13-9(8)11;1-2-3-6-14-7-13-8-4-5-12-10(11)9(8)14;2*3-2(4,5)1(6)7/h13-14H,8-12H2,1-5H3;7-8H,9-13H2,1-4H3;9-10H,5-8H2,1-4H3,(H,18,19);10-11,16H,5-9H2,1-2H3;4-5H,6H2,1H3;4-5,7H,6H2,1H3;2*(H,6,7)
• InChIKey: VVFFDPMBPYOEJN-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 439.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 9
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.88
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 158068610) is tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2cnn(C)c(=O)c21.CC#CCn1c(C2CCNCC2)nc2cnn(C)c(=O)c21.CC#CCn1c(Cl)nc2ccnc(Cl)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccnc(Cl)c21.CC#CCn1cnc2ccnc(Cl)c21.Cn1ncc2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VVFFDPMBPYOEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.C19H24ClN5O2.C16H23N5O3.C15H19N5O.C10H7Cl2N3.C10H8ClN3.2C2HF3O2/c1-6-7-10-25-16-15(13-21-23(5)18(16)26)22-17(25)14-8-11-24(12-9-14)19(27)28-20(2,3)4;1-5-6-9-25-15-14(7-8-21-16(15)20)22-17(25)23-10-12-24(13-11-23)18(26)27-19(2,3)4;1-16(2,3)24-15(23)21-7-5-10(6-8-21)13-18-11-9-17-20(4)14(22)12(11)19-13;1-3-4-9-20-13-12(10-17-19(2)15(13)21)18-14(20)11-5-7-16-8-6-11;1-2-3-6-15-8-7(14-10(15)12)4-5-13-9(8)11;1-2-3-6-14-7-13-8-4-5-12-10(11)9(8)14;2*3-2(4,5)1(6)7/h13-14H,8-12H2,1-5H3;7-8H,9-13H2,1-4H3;9-10H,5-8H2,1-4H3,(H,18,19);10-11,16H,5-9H2,1-2H3;4-5H,6H2,1H3;4-5,7H,6H2,1H3;2*(H,6,7).

What are the key properties of tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2067.88 g/mol, XLogP of 13.96, 9 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;tert-butyl 4-(3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl 4-(5-methyl-4-oxo-1H-imidazo[4,5-d]pyridazin-2-yl)piperidine-1-carboxylate;3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridine;3-but-2-ynyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-4-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158068610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).