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]-N-methylacetamide

C29H26Cl2FN5O3 — CID 71679445

IUPAC2-[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]-N-methylacetamide
SMILESCNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1
InChIInChI=1S/C29H26Cl2FN5O3/c1-15(2)36-26-24(35-27(36)19-12-16(13-22(38)33-3)14-34-28(19)40-4)29(39)37(21-7-5-6-20(31)23(21)32)25(26)17-8-10-18(30)11-9-17/h5-12,14-15,25H,13H2,1-4H3,(H,33,38)
InChIKeyUQCQXTZYOAYBEC-UHFFFAOYSA-N
MW582.46 g/mol
LogP6.02
Rot. Bonds7

About 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]-N-methylacetamide

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]-N-methylacetamide (PubChem CID 71679445) has the molecular formula C29H26Cl2FN5O3 and a molecular weight of 582.46 g/mol. Its IUPAC name is 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]-N-methylacetamide.

Molecular Properties

Compound Name2-[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]-N-methylacetamide
PubChem CID71679445
Molecular FormulaC29H26Cl2FN5O3
Molecular Weight582.46 g/mol
Exact Mass581.14
IUPAC Name2-[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]-N-methylacetamide
SMILESCNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1
InChIInChI=1S/C29H26Cl2FN5O3/c1-15(2)36-26-24(35-27(36)19-12-16(13-22(38)33-3)14-34-28(19)40-4)29(39)37(21-7-5-6-20(31)23(21)32)25(26)17-8-10-18(30)11-9-17/h5-12,14-15,25H,13H2,1-4H3,(H,33,38)
InChIKeyUQCQXTZYOAYBEC-UHFFFAOYSA-N
XLogP6.02
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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]-N-methylacetamide?
The IUPAC name of 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]-N-methylacetamide (CID 71679445) is 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]-N-methylacetamide.
What is the SMILES notation for 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]-N-methylacetamide?
The canonical SMILES for 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]-N-methylacetamide is CNC(=O)Cc1cnc(OC)c(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2F)C3=O)c1.
What is the InChIKey of 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]-N-methylacetamide?
The InChIKey is UQCQXTZYOAYBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O3/c1-15(2)36-26-24(35-27(36)19-12-16(13-22(38)33-3)14-34-28(19)40-4)29(39)37(21-7-5-6-20(31)23(21)32)25(26)17-8-10-18(30)11-9-17/h5-12,14-15,25H,13H2,1-4H3,(H,33,38).
What are the key properties of 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]-N-methylacetamide?
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]-N-methylacetamide has a molecular weight of 582.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-methylacetamide is sourced from PubChem (CID 71679445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).