tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C38H43Cl2FN6O5 — CID 171815665

About tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171815665) has the molecular formula C38H43Cl2FN6O5 and a molecular weight of 753.70 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 171815665
• Molecular Formula: C38H43Cl2FN6O5
• Molecular Weight: 753.70 g/mol
• Exact Mass: 752.27
• IUPAC Name: tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4cccc(CNC[C@@H](C)O)c4F)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H43Cl2FN6O5/c1-22(48)18-42-19-23-8-6-11-30(34(23)41)45-29-10-7-9-27(32(29)39)35-33(40)26(16-17-43-35)28-14-12-24(36(46-28)51-5)20-47(37(50)52-38(2,3)4)21-25-13-15-31(49)44-25/h6-12,14,16-17,22,25,42,45,48H,13,15,18-21H2,1-5H3,(H,44,49)/t22-,25+/m1/s1
• InChIKey: MAWADMYVMVTLBU-RDGATRHJSA-N
• XLogP: 7.49
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.70
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171815665) is tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2ccnc(-c3cccc(Nc4cccc(CNC[C@@H](C)O)c4F)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is MAWADMYVMVTLBU-RDGATRHJSA-N. The full InChI is InChI=1S/C38H43Cl2FN6O5/c1-22(48)18-42-19-23-8-6-11-30(34(23)41)45-29-10-7-9-27(32(29)39)35-33(40)26(16-17-43-35)28-14-12-24(36(46-28)51-5)20-47(37(50)52-38(2,3)4)21-25-13-15-31(49)44-25/h6-12,14,16-17,22,25,42,45,48H,13,15,18-21H2,1-5H3,(H,44,49)/t22-,25+/m1/s1.

What are the key properties of tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 753.70 g/mol, XLogP of 7.49, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[[(2R)-2-hydroxypropyl]amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171815665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).