3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

C29H19F3N6O2 — CID 25152251

IUPAC3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3cnc(C=O)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C29H19F3N6O2/c1-16-2-4-20(10-24(16)17-3-5-23-25-11-33-14-34-27(25)37-26(23)8-17)36-28(40)18-6-19(29(30,31)32)9-22(7-18)38-12-21(13-39)35-15-38/h2-15H,1H3,(H,36,40)(H,33,34,37)
InChIKeyBZZQIBLPHRBBQO-UHFFFAOYSA-N
MW540.51 g/mol
LogP6.36
Rot. Bonds5

About 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25152251) has the molecular formula C29H19F3N6O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25152251
Molecular FormulaC29H19F3N6O2
Molecular Weight540.51 g/mol
Exact Mass540.15
IUPAC Name3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3cnc(C=O)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C29H19F3N6O2/c1-16-2-4-20(10-24(16)17-3-5-23-25-11-33-14-34-27(25)37-26(23)8-17)36-28(40)18-6-19(29(30,31)32)9-22(7-18)38-12-21(13-39)35-15-38/h2-15H,1H3,(H,36,40)(H,33,34,37)
InChIKeyBZZQIBLPHRBBQO-UHFFFAOYSA-N
XLogP6.36
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 25152251) is 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(-n3cnc(C=O)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is BZZQIBLPHRBBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N6O2/c1-16-2-4-20(10-24(16)17-3-5-23-25-11-33-14-34-27(25)37-26(23)8-17)36-28(40)18-6-19(29(30,31)32)9-22(7-18)38-12-21(13-39)35-15-38/h2-15H,1H3,(H,36,40)(H,33,34,37).
What are the key properties of 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 540.51 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylimidazol-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25152251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).