1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid

C40H42Cl2N8O7 — CID 174187563

About 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 174187563) has the molecular formula C40H42Cl2N8O7 and a molecular weight of 817.73 g/mol. Its IUPAC name is 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 174187563
• Molecular Formula: C40H42Cl2N8O7
• Molecular Weight: 817.73 g/mol
• Exact Mass: 816.26
• IUPAC Name: 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CN6CC(C(=O)O)C6)nn5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H42Cl2N8O7/c1-40(2,3)57-39(54)49(20-25-10-12-32(51)44-25)18-22-9-11-29(45-37(22)56-5)28-8-6-7-26(33(28)41)27-13-14-43-35(34(27)42)23-15-30(55-4)36-46-31(47-50(36)19-23)21-48-16-24(17-48)38(52)53/h6-9,11,13-15,19,24-25H,10,12,16-18,20-21H2,1-5H3,(H,44,51)(H,52,53)
• InChIKey: OSPWTKJMFKFNMK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 173.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.73
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid (CID 174187563) is 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3ccnc(-c4cc(OC)c5nc(CN6CC(C(=O)O)C6)nn5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is OSPWTKJMFKFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N8O7/c1-40(2,3)57-39(54)49(20-25-10-12-32(51)44-25)18-22-9-11-29(45-37(22)56-5)28-8-6-7-26(33(28)41)27-13-14-43-35(34(27)42)23-15-30(55-4)36-46-31(47-50(36)19-23)21-48-16-24(17-48)38(52)53/h6-9,11,13-15,19,24-25H,10,12,16-18,20-21H2,1-5H3,(H,44,51)(H,52,53).

What are the key properties of 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid?

1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 817.73 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 174187563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).