3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide

C28H18F3N7O2 — CID 25151484

IUPAC3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3cnc(C=O)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C28H18F3N7O2/c1-15-23(16-2-3-22-24-10-32-13-34-26(24)37-25(22)6-16)8-19(9-33-15)36-27(40)17-4-18(28(29,30)31)7-21(5-17)38-11-20(12-39)35-14-38/h2-14H,1H3,(H,36,40)(H,32,34,37)
InChIKeyCKHGQWIQTACDPZ-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.75
Rot. Bonds5

About 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide

3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 25151484) has the molecular formula C28H18F3N7O2 and a molecular weight of 541.49 g/mol. Its IUPAC name is 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
PubChem CID25151484
Molecular FormulaC28H18F3N7O2
Molecular Weight541.49 g/mol
Exact Mass541.15
IUPAC Name3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3cnc(C=O)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C28H18F3N7O2/c1-15-23(16-2-3-22-24-10-32-13-34-26(24)37-25(22)6-16)8-19(9-33-15)36-27(40)17-4-18(28(29,30)31)7-21(5-17)38-11-20(12-39)35-14-38/h2-14H,1H3,(H,36,40)(H,32,34,37)
InChIKeyCKHGQWIQTACDPZ-UHFFFAOYSA-N
XLogP5.75
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 25151484) is 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide is Cc1ncc(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-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CKHGQWIQTACDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N7O2/c1-15-23(16-2-3-22-24-10-32-13-34-26(24)37-25(22)6-16)8-19(9-33-15)36-27(40)17-4-18(28(29,30)31)7-21(5-17)38-11-20(12-39)35-14-38/h2-14H,1H3,(H,36,40)(H,32,34,37).
What are the key properties of 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 541.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylimidazol-1-yl)-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25151484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).