[5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate

C35H36Cl2FN5O6 — CID 175356180

About [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate

[5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate (PubChem CID 175356180) has the molecular formula C35H36Cl2FN5O6 and a molecular weight of 712.61 g/mol. Its IUPAC name is [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

• Compound Name: [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate
• PubChem CID: 175356180
• Molecular Formula: C35H36Cl2FN5O6
• Molecular Weight: 712.61 g/mol
• Exact Mass: 711.20
• IUPAC Name: [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate
• SMILES: COc1c(COC(=O)[C@@H](N)CO)cc(Cl)c(OC2CCc3c(-c4cccc(NC(=O)c5nc6c(n5C)CCN(C)C6)c4Cl)cccc32)c1F
• InChI: InChI=1S/C35H36Cl2FN5O6/c1-42-13-12-27-26(15-42)40-33(43(27)2)34(45)41-25-9-5-8-22(29(25)37)19-6-4-7-21-20(19)10-11-28(21)49-32-23(36)14-18(31(47-3)30(32)38)17-48-35(46)24(39)16-44/h4-9,14,24,28,44H,10-13,15-17,39H2,1-3H3,(H,41,45)/t24-,28?/m0/s1
• InChIKey: GSHLIYYKWXXGOE-ZZDYIDRTSA-N
• XLogP: 5.21
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate?

The IUPAC name of [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate (CID 175356180) is [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate.

What is the SMILES notation for [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate?

The canonical SMILES for [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate is COc1c(COC(=O)[C@@H](N)CO)cc(Cl)c(OC2CCc3c(-c4cccc(NC(=O)c5nc6c(n5C)CCN(C)C6)c4Cl)cccc32)c1F.

What is the InChIKey of [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate?

The InChIKey is GSHLIYYKWXXGOE-ZZDYIDRTSA-N. The full InChI is InChI=1S/C35H36Cl2FN5O6/c1-42-13-12-27-26(15-42)40-33(43(27)2)34(45)41-25-9-5-8-22(29(25)37)19-6-4-7-21-20(19)10-11-28(21)49-32-23(36)14-18(31(47-3)30(32)38)17-48-35(46)24(39)16-44/h4-9,14,24,28,44H,10-13,15-17,39H2,1-3H3,(H,41,45)/t24-,28?/m0/s1.

What are the key properties of [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate?

[5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 712.61 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[[4-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluoro-2-methoxyphenyl]methyl (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 175356180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).