[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

C37H37Cl2N9O6 — CID 174187442

About [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 174187442) has the molecular formula C37H37Cl2N9O6 and a molecular weight of 774.67 g/mol. Its IUPAC name is [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• PubChem CID: 174187442
• Molecular Formula: C37H37Cl2N9O6
• Molecular Weight: 774.67 g/mol
• Exact Mass: 773.22
• IUPAC Name: [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CNC[C@@H]6CCC(=O)N6)nn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C37H37Cl2N9O6/c1-53-28-14-21(18-48-35(28)45-29(46-48)16-40-15-22-7-10-30(49)42-22)34-33(39)25(12-13-41-34)24-4-3-5-26(32(24)38)27-9-6-20(36(44-27)54-2)17-47(37(51)52)19-23-8-11-31(50)43-23/h3-6,9,12-14,18,22-23,40H,7-8,10-11,15-17,19H2,1-2H3,(H,42,49)(H,43,50)(H,51,52)/t22-,23-/m0/s1
• InChIKey: SIPTZBUSIXWHSF-GOTSBHOMSA-N
• XLogP: 4.97
• TPSA: 185.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (CID 174187442) is [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CNC[C@@H]6CCC(=O)N6)nn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)O.

What is the InChIKey of [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The InChIKey is SIPTZBUSIXWHSF-GOTSBHOMSA-N. The full InChI is InChI=1S/C37H37Cl2N9O6/c1-53-28-14-21(18-48-35(28)45-29(46-48)16-40-15-22-7-10-30(49)42-22)34-33(39)25(12-13-41-34)24-4-3-5-26(32(24)38)27-9-6-20(36(44-27)54-2)17-47(37(51)52)19-23-8-11-31(50)43-23/h3-6,9,12-14,18,22-23,40H,7-8,10-11,15-17,19H2,1-2H3,(H,42,49)(H,43,50)(H,51,52)/t22-,23-/m0/s1.

What are the key properties of [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 774.67 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 174187442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).