methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate

C39H41ClF3N5O5 — CID 175387049

About methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate

methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate (PubChem CID 175387049) has the molecular formula C39H41ClF3N5O5 and a molecular weight of 752.23 g/mol. Its IUPAC name is methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate
• PubChem CID: 175387049
• Molecular Formula: C39H41ClF3N5O5
• Molecular Weight: 752.23 g/mol
• Exact Mass: 751.27
• IUPAC Name: methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(NCc2c(OC)cc(OC3CCc4c(-c5cccc(NC(=O)c6nc7c(n6C)CCN(CC(F)F)C7)c5C)cccc43)c(Cl)c2F)CC1
• InChI: InChI=1S/C39H41ClF3N5O5/c1-21-22(7-6-10-27(21)46-37(49)36-45-28-19-48(20-33(41)42)16-13-29(28)47(36)2)23-8-5-9-25-24(23)11-12-30(25)53-32-17-31(51-3)26(35(43)34(32)40)18-44-39(14-15-39)38(50)52-4/h5-10,17,30,33,44H,11-16,18-20H2,1-4H3,(H,46,49)
• InChIKey: KJUWNPFKEXVZGU-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.23
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate (CID 175387049) is methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate is COC(=O)C1(NCc2c(OC)cc(OC3CCc4c(-c5cccc(NC(=O)c6nc7c(n6C)CCN(CC(F)F)C7)c5C)cccc43)c(Cl)c2F)CC1.

What is the InChIKey of methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate?

The InChIKey is KJUWNPFKEXVZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF3N5O5/c1-21-22(7-6-10-27(21)46-37(49)36-45-28-19-48(20-33(41)42)16-13-29(28)47(36)2)23-8-5-9-25-24(23)11-12-30(25)53-32-17-31(51-3)26(35(43)34(32)40)18-44-39(14-15-39)38(50)52-4/h5-10,17,30,33,44H,11-16,18-20H2,1-4H3,(H,46,49).

What are the key properties of methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate?

methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate has a molecular weight of 752.23 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[3-chloro-4-[[4-[3-[[5-(2,2-difluoroethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluoro-6-methoxyphenyl]methylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 175387049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).