2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide

C38H40Cl2N6O5 — CID 162355025

About 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide

2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide (PubChem CID 162355025) has the molecular formula C38H40Cl2N6O5 and a molecular weight of 731.68 g/mol. Its IUPAC name is 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide
• PubChem CID: 162355025
• Molecular Formula: C38H40Cl2N6O5
• Molecular Weight: 731.68 g/mol
• Exact Mass: 730.24
• IUPAC Name: 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CC[C@@H](O)C6)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H40Cl2N6O5/c1-50-37-23(18-41-19-24-9-13-34(48)43-24)16-31(39)38(45-37)51-32-11-10-27-26(4-2-5-28(27)32)29-6-3-7-30(35(29)40)36(49)44-33-12-8-22(17-42-33)20-46-15-14-25(47)21-46/h2-8,12,16-17,24-25,32,41,47H,9-11,13-15,18-21H2,1H3,(H,43,48)(H,42,44,49)/t24-,25+,32-/m0/s1
• InChIKey: DNAWAGLNQSOSOS-UNTHUGQZSA-N
• XLogP: 5.71
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide?

The IUPAC name of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide (CID 162355025) is 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide.

What is the SMILES notation for 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide?

The canonical SMILES for 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide is COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CC[C@@H](O)C6)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide?

The InChIKey is DNAWAGLNQSOSOS-UNTHUGQZSA-N. The full InChI is InChI=1S/C38H40Cl2N6O5/c1-50-37-23(18-41-19-24-9-13-34(48)43-24)16-31(39)38(45-37)51-32-11-10-27-26(4-2-5-28(27)32)29-6-3-7-30(35(29)40)36(49)44-33-12-8-22(17-42-33)20-46-15-14-25(47)21-46/h2-8,12,16-17,24-25,32,41,47H,9-11,13-15,18-21H2,1H3,(H,43,48)(H,42,44,49)/t24-,25+,32-/m0/s1.

What are the key properties of 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide?

2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide has a molecular weight of 731.68 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-N-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 162355025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).