benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate

C36H22Cl2F4N6O4 — CID 149279138

About benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate

benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate (PubChem CID 149279138) has the molecular formula C36H22Cl2F4N6O4 and a molecular weight of 749.51 g/mol. Its IUPAC name is benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate
• PubChem CID: 149279138
• Molecular Formula: C36H22Cl2F4N6O4
• Molecular Weight: 749.51 g/mol
• Exact Mass: 748.10
• IUPAC Name: benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate
• SMILES: COC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(Nc2cc3ccc(-c4nc(C(=O)OCc5ccccc5)c(Cl)c(N)c4F)c(F)c3[nH]2)c1Cl
• InChI: InChI=1S/C36H22Cl2F4N6O4/c1-51-35(49)34-22(38)32(26(42)31(48-34)18-9-7-16-11-12-44-28(16)23(18)39)46-20-13-17-8-10-19(24(40)29(17)45-20)30-25(41)27(43)21(37)33(47-30)36(50)52-14-15-5-3-2-4-6-15/h2-13,44-45H,14H2,1H3,(H2,43,47)(H,46,48)
• InChIKey: XSPMQFNRFLZXLH-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 148.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.51
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate?

The IUPAC name of benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate (CID 149279138) is benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate.

What is the SMILES notation for benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate?

The canonical SMILES for benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(Nc2cc3ccc(-c4nc(C(=O)OCc5ccccc5)c(Cl)c(N)c4F)c(F)c3[nH]2)c1Cl.

What is the InChIKey of benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate?

The InChIKey is XSPMQFNRFLZXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Cl2F4N6O4/c1-51-35(49)34-22(38)32(26(42)31(48-34)18-9-7-16-11-12-44-28(16)23(18)39)46-20-13-17-8-10-19(24(40)29(17)45-20)30-25(41)27(43)21(37)33(47-30)36(50)52-14-15-5-3-2-4-6-15/h2-13,44-45H,14H2,1H3,(H2,43,47)(H,46,48).

What are the key properties of benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate?

benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate has a molecular weight of 749.51 g/mol, XLogP of 9.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-amino-3-chloro-6-[2-[[5-chloro-3-fluoro-2-(7-fluoro-1H-indol-6-yl)-6-methoxycarbonyl-4-pyridinyl]amino]-7-fluoro-1H-indol-6-yl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 149279138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).