2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile

C40H38Cl2N6O5 — CID 170386946

About 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile

2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 170386946) has the molecular formula C40H38Cl2N6O5 and a molecular weight of 753.69 g/mol. Its IUPAC name is 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 170386946
• Molecular Formula: C40H38Cl2N6O5
• Molecular Weight: 753.69 g/mol
• Exact Mass: 752.23
• IUPAC Name: 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile
• SMILES: COc1nc(O[C@@H]2CCc3c(-c4cccc(-c5nc6cc(CNC[C@@H]7CCC(=O)N7)cc(C#N)c6o5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C40H38Cl2N6O5/c1-51-38-24(20-48-13-12-26(49)21-48)16-32(41)40(47-38)52-34-10-9-28-27(4-2-5-29(28)34)30-6-3-7-31(36(30)42)39-46-33-15-22(14-23(17-43)37(33)53-39)18-44-19-25-8-11-35(50)45-25/h2-7,14-16,25-26,34,44,49H,8-13,18-21H2,1H3,(H,45,50)/t25-,26+,34+/m0/s1
• InChIKey: XIZPWMOJSVVFIE-XDWGWCSASA-N
• XLogP: 6.74
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.69
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile (CID 170386946) is 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile is COc1nc(O[C@@H]2CCc3c(-c4cccc(-c5nc6cc(CNC[C@@H]7CCC(=O)N7)cc(C#N)c6o5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](O)C1.

What is the InChIKey of 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile?

The InChIKey is XIZPWMOJSVVFIE-XDWGWCSASA-N. The full InChI is InChI=1S/C40H38Cl2N6O5/c1-51-38-24(20-48-13-12-26(49)21-48)16-32(41)40(47-38)52-34-10-9-28-27(4-2-5-29(28)34)30-6-3-7-31(36(30)42)39-46-33-15-22(14-23(17-43)37(33)53-39)18-44-19-25-8-11-35(50)45-25/h2-7,14-16,25-26,34,44,49H,8-13,18-21H2,1H3,(H,45,50)/t25-,26+,34+/m0/s1.

What are the key properties of 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile?

2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 753.69 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-3-[(1R)-1-[[3-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 170386946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).