6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid

C28H26Cl3N5O4 — CID 121427668

About 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid

6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 121427668) has the molecular formula C28H26Cl3N5O4 and a molecular weight of 602.91 g/mol. Its IUPAC name is 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 121427668
• Molecular Formula: C28H26Cl3N5O4
• Molecular Weight: 602.91 g/mol
• Exact Mass: 601.11
• IUPAC Name: 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2(O)CCN(c3ccc(C(=O)O)cn3)C2)c(Cl)c1
• InChI: InChI=1S/C28H26Cl3N5O4/c1-16(2)36-23(26(33-34-36)25-20(29)4-3-5-21(25)30)14-40-18-7-8-19(22(31)12-18)28(39)10-11-35(15-28)24-9-6-17(13-32-24)27(37)38/h3-9,12-13,16,39H,10-11,14-15H2,1-2H3,(H,37,38)
• InChIKey: PRSNHQHZXBHVQZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 113.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.91
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 121427668) is 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid is CC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2(O)CCN(c3ccc(C(=O)O)cn3)C2)c(Cl)c1.

What is the InChIKey of 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is PRSNHQHZXBHVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3N5O4/c1-16(2)36-23(26(33-34-36)25-20(29)4-3-5-21(25)30)14-40-18-7-8-19(22(31)12-18)28(39)10-11-35(15-28)24-9-6-17(13-32-24)27(37)38/h3-9,12-13,16,39H,10-11,14-15H2,1-2H3,(H,37,38).

What are the key properties of 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?

6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 602.91 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121427668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).