[[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate

C38H38ClFN6O5 — CID 175136985

About [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate

[[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate (PubChem CID 175136985) has the molecular formula C38H38ClFN6O5 and a molecular weight of 713.21 g/mol. Its IUPAC name is [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate.

Molecular Properties

• Compound Name: [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate
• PubChem CID: 175136985
• Molecular Formula: C38H38ClFN6O5
• Molecular Weight: 713.21 g/mol
• Exact Mass: 712.26
• IUPAC Name: [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate
• SMILES: COc1cc(OC2CCc3c(-c4cccc(NC(=O)c5nc6c(n5C)CCN(C)C6)c4C#N)cccc32)c(Cl)c(F)c1CNOC(=O)C1CCC1
• InChI: InChI=1S/C38H38ClFN6O5/c1-45-16-15-30-29(20-45)43-36(46(30)2)37(47)44-28-12-6-10-23(26(28)18-41)22-9-5-11-25-24(22)13-14-31(25)50-33-17-32(49-3)27(35(40)34(33)39)19-42-51-38(48)21-7-4-8-21/h5-6,9-12,17,21,31,42H,4,7-8,13-16,19-20H2,1-3H3,(H,44,47)
• InChIKey: KXAJJOVQRWKXIM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 130.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.21
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate?

The IUPAC name of [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate (CID 175136985) is [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate.

What is the SMILES notation for [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate?

The canonical SMILES for [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate is COc1cc(OC2CCc3c(-c4cccc(NC(=O)c5nc6c(n5C)CCN(C)C6)c4C#N)cccc32)c(Cl)c(F)c1CNOC(=O)C1CCC1.

What is the InChIKey of [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate?

The InChIKey is KXAJJOVQRWKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClFN6O5/c1-45-16-15-30-29(20-45)43-36(46(30)2)37(47)44-28-12-6-10-23(26(28)18-41)22-9-5-11-25-24(22)13-14-31(25)50-33-17-32(49-3)27(35(40)34(33)39)19-42-51-38(48)21-7-4-8-21/h5-6,9-12,17,21,31,42H,4,7-8,13-16,19-20H2,1-3H3,(H,44,47).

What are the key properties of [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate?

[[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate has a molecular weight of 713.21 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-chloro-4-[[4-[2-cyano-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]-2-fluoro-6-methoxyphenyl]methylamino] cyclobutanecarboxylate is sourced from PubChem (CID 175136985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).