N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C33H40ClN7O3S — CID 175454907

About N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 175454907) has the molecular formula C33H40ClN7O3S and a molecular weight of 650.25 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 175454907
• Molecular Formula: C33H40ClN7O3S
• Molecular Weight: 650.25 g/mol
• Exact Mass: 649.26
• IUPAC Name: N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(CC(C)O)C3)cccc1-c1cccc(Sc2cn(CC3CN(CCO)C3)cn2)c1Cl
• InChI: InChI=1S/C33H40ClN7O3S/c1-21(43)14-39-11-10-28-27(18-39)36-32(38(28)3)33(44)37-26-8-4-6-24(22(26)2)25-7-5-9-29(31(25)34)45-30-19-41(20-35-30)17-23-15-40(16-23)12-13-42/h4-9,19-21,23,42-43H,10-18H2,1-3H3,(H,37,44)
• InChIKey: GPXVWLJPQBSWTI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 111.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.25
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 175454907) is N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is Cc1c(NC(=O)c2nc3c(n2C)CCN(CC(C)O)C3)cccc1-c1cccc(Sc2cn(CC3CN(CCO)C3)cn2)c1Cl.

What is the InChIKey of N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is GPXVWLJPQBSWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O3S/c1-21(43)14-39-11-10-28-27(18-39)36-32(38(28)3)33(44)37-26-8-4-6-24(22(26)2)25-7-5-9-29(31(25)34)45-30-19-41(20-35-30)17-23-15-40(16-23)12-13-42/h4-9,19-21,23,42-43H,10-18H2,1-3H3,(H,37,44).

What are the key properties of N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 650.25 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[1-[[1-(2-hydroxyethyl)azetidin-3-yl]methyl]imidazol-4-yl]sulfanylphenyl]-2-methylphenyl]-5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 175454907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).