ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate

C62H58ClF3N12O8 — CID 160750061

About ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate

ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 160750061) has the molecular formula C62H58ClF3N12O8 and a molecular weight of 1191.67 g/mol. Its IUPAC name is ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 160750061
• Molecular Formula: C62H58ClF3N12O8
• Molecular Weight: 1191.67 g/mol
• Exact Mass: 1190.41
• IUPAC Name: ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)Cl.O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)OCC(F)(F)F)CC2)c2ccccc12.O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCNCC2)c2ccccc12
• InChI: InChI=1S/C31H27F3N6O4.C28H26N6O2.C3H5ClO2/c32-31(33,34)18-44-30(43)39-15-13-19(14-16-39)17-40-25-8-4-3-7-24(25)27(38-40)29(42)35-21-11-9-20(10-12-21)26-22-5-1-2-6-23(22)28(41)37-36-26;35-27-22-6-2-1-5-21(22)25(31-32-27)19-9-11-20(12-10-19)30-28(36)26-23-7-3-4-8-24(23)34(33-26)17-18-13-15-29-16-14-18;1-2-6-3(4)5/h1-12,19H,13-18H2,(H,35,42)(H,37,41);1-12,18,29H,13-17H2,(H,30,36)(H,32,35);2H2,1H3
• InChIKey: RWRRTNKCIYSXPH-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 253.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.67
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate (CID 160750061) is ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)Cl.O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)OCC(F)(F)F)CC2)c2ccccc12.O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCNCC2)c2ccccc12.

What is the InChIKey of ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is RWRRTNKCIYSXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O4.C28H26N6O2.C3H5ClO2/c32-31(33,34)18-44-30(43)39-15-13-19(14-16-39)17-40-25-8-4-3-7-24(25)27(38-40)29(42)35-21-11-9-20(10-12-21)26-22-5-1-2-6-23(22)28(41)37-36-26;35-27-22-6-2-1-5-21(22)25(31-32-27)19-9-11-20(12-10-19)30-28(36)26-23-7-3-4-8-24(23)34(33-26)17-18-13-15-29-16-14-18;1-2-6-3(4)5/h1-12,19H,13-18H2,(H,35,42)(H,37,41);1-12,18,29H,13-17H2,(H,30,36)(H,32,35);2H2,1H3.

What are the key properties of ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1191.67 g/mol, XLogP of 11.18, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl carbonochloridate;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(piperidin-4-ylmethyl)indazole-3-carboxamide;2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 160750061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).