ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate

C34H39F2N7O4 — CID 46244747

About ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate

ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate (PubChem CID 46244747) has the molecular formula C34H39F2N7O4 and a molecular weight of 647.73 g/mol. Its IUPAC name is ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
• PubChem CID: 46244747
• Molecular Formula: C34H39F2N7O4
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.30
• IUPAC Name: ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)Nc2n[nH]c3ccc(OCc4cc(F)cc(F)c4)cc23)CC1
• InChI: InChI=1S/C34H39F2N7O4/c1-3-46-34(45)43-10-8-25(9-11-43)37-31-19-26(42-14-12-41(2)13-15-42)4-6-28(31)33(44)38-32-29-20-27(5-7-30(29)39-40-32)47-21-22-16-23(35)18-24(36)17-22/h4-7,16-20,25,37H,3,8-15,21H2,1-2H3,(H2,38,39,40,44)
• InChIKey: OPNIUGBYZSOYTK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 115.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate (CID 46244747) is ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)Nc2n[nH]c3ccc(OCc4cc(F)cc(F)c4)cc23)CC1.

What is the InChIKey of ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?

The InChIKey is OPNIUGBYZSOYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N7O4/c1-3-46-34(45)43-10-8-25(9-11-43)37-31-19-26(42-14-12-41(2)13-15-42)4-6-28(31)33(44)38-32-29-20-27(5-7-30(29)39-40-32)47-21-22-16-23(35)18-24(36)17-22/h4-7,16-20,25,37H,3,8-15,21H2,1-2H3,(H2,38,39,40,44).

What are the key properties of ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate?

ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate has a molecular weight of 647.73 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 46244747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).