9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate

C43H37FN6O5 — CID 146238422

About 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 146238422) has the molecular formula C43H37FN6O5 and a molecular weight of 736.80 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate
• PubChem CID: 146238422
• Molecular Formula: C43H37FN6O5
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.28
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)CC2C(=O)Nc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C43H37FN6O5/c1-26(51)37-23-49(39-15-12-28(18-36(37)39)29-16-17-46-47-21-29)24-41(52)50-22-30(44)19-40(50)42(53)48-31-13-10-27(11-14-31)20-45-43(54)55-25-38-34-8-4-2-6-32(34)33-7-3-5-9-35(33)38/h2-18,21,23,30,38,40H,19-20,22,24-25H2,1H3,(H,45,54)(H,48,53)/t30-,40?/m1/s1
• InChIKey: COKNEXNJLKGNRS-OKVUXXRHSA-N
• XLogP: 6.92
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate (CID 146238422) is 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate is CC(=O)c1cn(CC(=O)N2C[C@H](F)CC2C(=O)Nc2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate?

The InChIKey is COKNEXNJLKGNRS-OKVUXXRHSA-N. The full InChI is InChI=1S/C43H37FN6O5/c1-26(51)37-23-49(39-15-12-28(18-36(37)39)29-16-17-46-47-21-29)24-41(52)50-22-30(44)19-40(50)42(53)48-31-13-10-27(11-14-31)20-45-43(54)55-25-38-34-8-4-2-6-32(34)33-7-3-5-9-35(33)38/h2-18,21,23,30,38,40H,19-20,22,24-25H2,1H3,(H,45,54)(H,48,53)/t30-,40?/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 736.80 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 146238422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).