2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide

C30H26ClFN6O3 — CID 86766951

IUPAC2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1
InChIInChI=1S/C30H26ClFN6O3/c1-16(2)37-27-25(36-28(37)20-12-18(13-23(39)34-3)15-35-29(20)41-4)30(40)38(22-7-5-6-21(31)24(22)32)26(27)19-10-8-17(14-33)9-11-19/h5-12,15-16,26H,13H2,1-4H3,(H,34,39)
InChIKeyWXGRZRGNIWVZLN-UHFFFAOYSA-N
MW573.03 g/mol
LogP5.24
Rot. Bonds7

About 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide (PubChem CID 86766951) has the molecular formula C30H26ClFN6O3 and a molecular weight of 573.03 g/mol. Its IUPAC name is 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide
PubChem CID86766951
Molecular FormulaC30H26ClFN6O3
Molecular Weight573.03 g/mol
Exact Mass572.17
IUPAC Name2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1
InChIInChI=1S/C30H26ClFN6O3/c1-16(2)37-27-25(36-28(37)20-12-18(13-23(39)34-3)15-35-29(20)41-4)30(40)38(22-7-5-6-21(31)24(22)32)26(27)19-10-8-17(14-33)9-11-19/h5-12,15-16,26H,13H2,1-4H3,(H,34,39)
InChIKeyWXGRZRGNIWVZLN-UHFFFAOYSA-N
XLogP5.24
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.03
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide (CID 86766951) is 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-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(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1.
What is the InChIKey of 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide?
The InChIKey is WXGRZRGNIWVZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O3/c1-16(2)37-27-25(36-28(37)20-12-18(13-23(39)34-3)15-35-29(20)41-4)30(40)38(22-7-5-6-21(31)24(22)32)26(27)19-10-8-17(14-33)9-11-19/h5-12,15-16,26H,13H2,1-4H3,(H,34,39).
What are the key properties of 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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-cyanophenyl)-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 573.03 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-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 86766951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).