[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

C38H36Cl3N7O5 — CID 166692868

About [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 166692868) has the molecular formula C38H36Cl3N7O5 and a molecular weight of 777.11 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• PubChem CID: 166692868
• Molecular Formula: C38H36Cl3N7O5
• Molecular Weight: 777.11 g/mol
• Exact Mass: 775.18
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(Cl)c(CN(C)[C@H]6CCC(=O)N6)[nH]c5n4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C38H36Cl3N7O5/c1-47(30-14-16-32(50)46-30)19-29-35(41)26-11-13-27(43-36(26)44-29)24-7-3-5-22(33(24)39)23-6-4-8-25(34(23)40)28-12-9-20(37(45-28)53-2)17-48(38(51)52)18-21-10-15-31(49)42-21/h3-9,11-13,21,30H,10,14-19H2,1-2H3,(H,42,49)(H,43,44)(H,46,50)(H,51,52)/t21-,30-/m0/s1
• InChIKey: JLSIOCSTWPTKOW-JRPXNJEYSA-N
• XLogP: 7.35
• TPSA: 152.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.11
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (CID 166692868) is [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(Cl)c(CN(C)[C@H]6CCC(=O)N6)[nH]c5n4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)O.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The InChIKey is JLSIOCSTWPTKOW-JRPXNJEYSA-N. The full InChI is InChI=1S/C38H36Cl3N7O5/c1-47(30-14-16-32(50)46-30)19-29-35(41)26-11-13-27(43-36(26)44-29)24-7-3-5-22(33(24)39)23-6-4-8-25(34(23)40)28-12-9-20(37(45-28)53-2)17-48(38(51)52)18-21-10-15-31(49)42-21/h3-9,11-13,21,30H,10,14-19H2,1-2H3,(H,42,49)(H,43,44)(H,46,50)(H,51,52)/t21-,30-/m0/s1.

What are the key properties of [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 777.11 g/mol, XLogP of 7.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 166692868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).