3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide

C36H33Cl2F2N5O5 — CID 87474248

About 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide

3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide (PubChem CID 87474248) has the molecular formula C36H33Cl2F2N5O5 and a molecular weight of 724.59 g/mol. Its IUPAC name is 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide
• PubChem CID: 87474248
• Molecular Formula: C36H33Cl2F2N5O5
• Molecular Weight: 724.59 g/mol
• Exact Mass: 723.18
• IUPAC Name: 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide
• SMILES: COc1cc(CN2CCN(C(=O)c3cc4ccc(Oc5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cn5)cc4n3C)CC2)ccc1OCC(F)F
• InChI: InChI=1S/C36H33Cl2F2N5O5/c1-43-29-18-26(50-34-10-6-25(19-41-34)42-35(46)24-5-8-27(37)28(38)16-24)7-4-23(29)17-30(43)36(47)45-13-11-44(12-14-45)20-22-3-9-31(32(15-22)48-2)49-21-33(39)40/h3-10,15-19,33H,11-14,20-21H2,1-2H3,(H,42,46)
• InChIKey: IVQBJFQMAWAZMM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.59
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide (CID 87474248) is 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide is COc1cc(CN2CCN(C(=O)c3cc4ccc(Oc5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cn5)cc4n3C)CC2)ccc1OCC(F)F.

What is the InChIKey of 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide?

The InChIKey is IVQBJFQMAWAZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2F2N5O5/c1-43-29-18-26(50-34-10-6-25(19-41-34)42-35(46)24-5-8-27(37)28(38)16-24)7-4-23(29)17-30(43)36(47)45-13-11-44(12-14-45)20-22-3-9-31(32(15-22)48-2)49-21-33(39)40/h3-10,15-19,33H,11-14,20-21H2,1-2H3,(H,42,46).

What are the key properties of 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide?

3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide has a molecular weight of 724.59 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[6-[2-[4-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]benzamide is sourced from PubChem (CID 87474248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).