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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide

C39H42Cl2N6O5 — CID 162355107

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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide (PubChem CID 162355107) has the molecular formula C39H42Cl2N6O5 and a molecular weight of 745.71 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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide
• PubChem CID: 162355107
• Molecular Formula: C39H42Cl2N6O5
• Molecular Weight: 745.71 g/mol
• Exact Mass: 744.26
• 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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN[C@@H]6CCC[C@@H]6O)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H42Cl2N6O5/c1-51-38-23(20-42-21-24-12-16-35(49)45-24)17-30(40)39(47-38)52-33-14-13-26-25(5-2-6-27(26)33)28-7-3-8-29(36(28)41)37(50)46-34-15-11-22(19-44-34)18-43-31-9-4-10-32(31)48/h2-3,5-8,11,15,17,19,24,31-33,42-43,48H,4,9-10,12-14,16,18,20-21H2,1H3,(H,45,49)(H,44,46,50)/t24-,31+,32-,33-/m0/s1
• InChIKey: FPBQUEUMCDHQPI-DIFKPCGISA-N
• XLogP: 6.15
• TPSA: 146.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.71
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide (CID 162355107) 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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide is COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN[C@@H]6CCC[C@@H]6O)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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide?

The InChIKey is FPBQUEUMCDHQPI-DIFKPCGISA-N. The full InChI is InChI=1S/C39H42Cl2N6O5/c1-51-38-23(20-42-21-24-12-16-35(49)45-24)17-30(40)39(47-38)52-33-14-13-26-25(5-2-6-27(26)33)28-7-3-8-29(36(28)41)37(50)46-34-15-11-22(19-44-34)18-43-31-9-4-10-32(31)48/h2-3,5-8,11,15,17,19,24,31-33,42-43,48H,4,9-10,12-14,16,18,20-21H2,1H3,(H,45,49)(H,44,46,50)/t24-,31+,32-,33-/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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide has a molecular weight of 745.71 g/mol, XLogP of 6.15, 13 rotatable bonds, 5 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-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 162355107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).