(3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C36H35ClN6O4S — CID 175924629

About (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 175924629) has the molecular formula C36H35ClN6O4S and a molecular weight of 683.23 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 175924629
• Molecular Formula: C36H35ClN6O4S
• Molecular Weight: 683.23 g/mol
• Exact Mass: 682.21
• IUPAC Name: (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(Sc2nc3c(n2C)CCN(CCO)C3)c1Cl
• InChI: InChI=1S/C36H35ClN6O4S/c1-21-25(27-7-4-8-31(32(27)37)48-36-40-29-20-42(13-14-44)12-10-30(29)41(36)2)5-3-6-26(21)34-39-28-16-22(15-24(17-38)33(28)47-34)18-43-11-9-23(19-43)35(45)46/h3-8,15-16,23,44H,9-14,18-20H2,1-2H3,(H,45,46)/t23-/m1/s1
• InChIKey: VPZSBUPWDNORNI-HSZRJFAPSA-N
• XLogP: 6.14
• TPSA: 131.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.23
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 175924629) is (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(Sc2nc3c(n2C)CCN(CCO)C3)c1Cl.

What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is VPZSBUPWDNORNI-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H35ClN6O4S/c1-21-25(27-7-4-8-31(32(27)37)48-36-40-29-20-42(13-14-44)12-10-30(29)41(36)2)5-3-6-26(21)34-39-28-16-22(15-24(17-38)33(28)47-34)18-43-11-9-23(19-43)35(45)46/h3-8,15-16,23,44H,9-14,18-20H2,1-2H3,(H,45,46)/t23-/m1/s1.

What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 683.23 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175924629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).