3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C₈₄H₇₅Cl₃N₁₂O₁₀ — CID 159067825

About 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 159067825) has the molecular formula C₈₄H₇₅Cl₃N₁₂O₁₀ and a molecular weight of 1518.96 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 159067825
• Molecular Formula: C₈₄H₇₅Cl₃N₁₂O₁₀
• Molecular Weight: 1518.96 g/mol
• Exact Mass: 1516.48
• IUPAC Name: 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccc(C)c(Cl)c4)c(Cl)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(CC)c4)c(Cl)c3)c3cnccc32)C1.C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(OC(C)C)c4)c(C)c3)c3cnccc32)c1
• InChI: InChI=1S/C31H28N4O4.C27H25ClN4O3.C26H22Cl2N4O3/c1-5-30(36)33-22-8-6-9-23(17-22)34-27-14-15-32-19-28(27)35(31(34)37)24-12-13-29(21(4)16-24)39-26-11-7-10-25(18-26)38-20(2)3;1-3-18-6-5-7-21(14-18)35-25-9-8-19(15-22(25)28)31-24-16-29-12-10-23(24)32(27(31)34)20-11-13-30(17-20)26(33)4-2;1-3-25(33)30-11-9-18(15-30)32-22-8-10-29-14-23(22)31(26(32)34)17-5-7-24(21(28)12-17)35-19-6-4-16(2)20(27)13-19/h5-20H,1H2,2-4H3,(H,33,36);4-10,12,14-16,20H,2-3,11,13,17H2,1H3;3-8,10,12-14,18H,1,9,11,15H2,2H3/t;20-;18-/m.11/s1
• InChIKey: JZGZVJKWWHQOLZ-YAAJUUSMSA-N
• XLogP: 16.90
• TPSA: 226.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.96
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 159067825) is 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccc(C)c(Cl)c4)c(Cl)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(CC)c4)c(Cl)c3)c3cnccc32)C1.C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(OC(C)C)c4)c(C)c3)c3cnccc32)c1.

What is the InChIKey of 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The InChIKey is JZGZVJKWWHQOLZ-YAAJUUSMSA-N. The full InChI is InChI=1S/C31H28N4O4.C27H25ClN4O3.C26H22Cl2N4O3/c1-5-30(36)33-22-8-6-9-23(17-22)34-27-14-15-32-19-28(27)35(31(34)37)24-12-13-29(21(4)16-24)39-26-11-7-10-25(18-26)38-20(2)3;1-3-18-6-5-7-21(14-18)35-25-9-8-19(15-22(25)28)31-24-16-29-12-10-23(24)32(27(31)34)20-11-13-30(17-20)26(33)4-2;1-3-25(33)30-11-9-18(15-30)32-22-8-10-29-14-23(22)31(26(32)34)17-5-7-24(21(28)12-17)35-19-6-4-16(2)20(27)13-19/h5-20H,1H2,2-4H3,(H,33,36);4-10,12,14-16,20H,2-3,11,13,17H2,1H3;3-8,10,12-14,18H,1,9,11,15H2,2H3/t;20-;18-/m.11/s1.

What are the key properties of 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 1518.96 g/mol, XLogP of 16.90, 19 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-[3-chloro-4-(3-ethylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;N-[3-[3-[3-methyl-4-(3-propan-2-yloxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159067825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159067825 — identifiers, structure, computed properties (public domain)

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