2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C40H44Cl2FN5O6 — CID 175133553

About 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175133553) has the molecular formula C40H44Cl2FN5O6 and a molecular weight of 780.73 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175133553
• Molecular Formula: C40H44Cl2FN5O6
• Molecular Weight: 780.73 g/mol
• Exact Mass: 779.27
• IUPAC Name: 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)N1CCc2c(nc(C(=O)Nc3cccc(-c4cccc5c4CCC5Oc4cc(C5CC5)c(CNC(C)(CO)C(=O)O)c(F)c4Cl)c3Cl)n2C)C1
• InChI: InChI=1S/C40H44Cl2FN5O6/c1-21(19-49)48-15-14-31-30(18-48)45-37(47(31)3)38(51)46-29-9-5-8-26(34(29)41)23-6-4-7-25-24(23)12-13-32(25)54-33-16-27(22-10-11-22)28(36(43)35(33)42)17-44-40(2,20-50)39(52)53/h4-9,16,21-22,32,44,49-50H,10-15,17-20H2,1-3H3,(H,46,51)(H,52,53)
• InChIKey: QCZFVYBJPBMYCT-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 149.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175133553) is 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)N1CCc2c(nc(C(=O)Nc3cccc(-c4cccc5c4CCC5Oc4cc(C5CC5)c(CNC(C)(CO)C(=O)O)c(F)c4Cl)c3Cl)n2C)C1.

What is the InChIKey of 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is QCZFVYBJPBMYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2FN5O6/c1-21(19-49)48-15-14-31-30(18-48)45-37(47(31)3)38(51)46-29-9-5-8-26(34(29)41)23-6-4-7-25-24(23)12-13-32(25)54-33-16-27(22-10-11-22)28(36(43)35(33)42)17-44-40(2,20-50)39(52)53/h4-9,16,21-22,32,44,49-50H,10-15,17-20H2,1-3H3,(H,46,51)(H,52,53).

What are the key properties of 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 780.73 g/mol, XLogP of 6.39, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175133553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).