ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate

C30H27Cl2FN4O4 — CID 86766953

IUPACethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1
InChIInChI=1S/C30H27Cl2FN4O4/c1-5-41-23(38)14-17-13-20(29(40-4)34-15-17)28-35-25-27(36(28)16(2)3)26(18-9-11-19(31)12-10-18)37(30(25)39)22-8-6-7-21(32)24(22)33/h6-13,15-16,26H,5,14H2,1-4H3
InChIKeyZDSVEZCAFVGDAQ-UHFFFAOYSA-N
MW597.47 g/mol
LogP6.84
Rot. Bonds8

About ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate

ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate (PubChem CID 86766953) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate
PubChem CID86766953
Molecular FormulaC30H27Cl2FN4O4
Molecular Weight597.47 g/mol
Exact Mass596.14
IUPAC Nameethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1
InChIInChI=1S/C30H27Cl2FN4O4/c1-5-41-23(38)14-17-13-20(29(40-4)34-15-17)28-35-25-27(36(28)16(2)3)26(18-9-11-19(31)12-10-18)37(30(25)39)22-8-6-7-21(32)24(22)33/h6-13,15-16,26H,5,14H2,1-4H3
InChIKeyZDSVEZCAFVGDAQ-UHFFFAOYSA-N
XLogP6.84
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate (CID 86766953) is ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1.
What is the InChIKey of ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate?
The InChIKey is ZDSVEZCAFVGDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c1-5-41-23(38)14-17-13-20(29(40-4)34-15-17)28-35-25-27(36(28)16(2)3)26(18-9-11-19(31)12-10-18)37(30(25)39)22-8-6-7-21(32)24(22)33/h6-13,15-16,26H,5,14H2,1-4H3.
What are the key properties of ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate?
ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate has a molecular weight of 597.47 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate is sourced from PubChem (CID 86766953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).