tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C42H48Cl2N6O5 — CID 166693075

About tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 166693075) has the molecular formula C42H48Cl2N6O5 and a molecular weight of 787.79 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 166693075
• Molecular Formula: C42H48Cl2N6O5
• Molecular Weight: 787.79 g/mol
• Exact Mass: 786.31
• IUPAC Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CCNC[C@H](C)OC)c[nH]c5n4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H48Cl2N6O5/c1-25(53-5)21-45-20-19-26-22-46-39-29(26)15-17-34(48-39)32-11-7-9-30(37(32)43)31-10-8-12-33(38(31)44)35-16-13-27(40(49-35)54-6)23-50(41(52)55-42(2,3)4)24-28-14-18-36(51)47-28/h7-13,15-17,22,25,28,45H,14,18-21,23-24H2,1-6H3,(H,46,48)(H,47,51)/t25-,28-/m0/s1
• InChIKey: LNFOIXKOYINGTC-LSYYVWMOSA-N
• XLogP: 8.46
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.79
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 166693075) is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CCNC[C@H](C)OC)c[nH]c5n4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is LNFOIXKOYINGTC-LSYYVWMOSA-N. The full InChI is InChI=1S/C42H48Cl2N6O5/c1-25(53-5)21-45-20-19-26-22-46-39-29(26)15-17-34(48-39)32-11-7-9-30(37(32)43)31-10-8-12-33(38(31)44)35-16-13-27(40(49-35)54-6)23-50(41(52)55-42(2,3)4)24-28-14-18-36(51)47-28/h7-13,15-17,22,25,28,45H,14,18-21,23-24H2,1-6H3,(H,46,48)(H,47,51)/t25-,28-/m0/s1.

What are the key properties of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 787.79 g/mol, XLogP of 8.46, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[2-[[(2S)-2-methoxypropyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166693075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).