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

C29H21F3N6O — CID 25151095

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4ccc5c(c4)[nH]c4ncncc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H21F3N6O/c1-16-3-4-19(7-24(16)18-5-6-23-25-12-33-14-34-27(25)37-26(23)8-18)28(39)36-21-9-20(29(30,31)32)10-22(11-21)38-13-17(2)35-15-38/h3-15H,1-2H3,(H,36,39)(H,33,34,37)
InChIKeyHHFGSIDKTHRZHB-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.85
Rot. Bonds4

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide (PubChem CID 25151095) has the molecular formula C29H21F3N6O and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide
PubChem CID25151095
Molecular FormulaC29H21F3N6O
Molecular Weight526.52 g/mol
Exact Mass526.17
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4ccc5c(c4)[nH]c4ncncc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H21F3N6O/c1-16-3-4-19(7-24(16)18-5-6-23-25-12-33-14-34-27(25)37-26(23)8-18)28(39)36-21-9-20(29(30,31)32)10-22(11-21)38-13-17(2)35-15-38/h3-15H,1-2H3,(H,36,39)(H,33,34,37)
InChIKeyHHFGSIDKTHRZHB-UHFFFAOYSA-N
XLogP6.85
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide (CID 25151095) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4ccc5c(c4)[nH]c4ncncc45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide?
The InChIKey is HHFGSIDKTHRZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O/c1-16-3-4-19(7-24(16)18-5-6-23-25-12-33-14-34-27(25)37-26(23)8-18)28(39)36-21-9-20(29(30,31)32)10-22(11-21)38-13-17(2)35-15-38/h3-15H,1-2H3,(H,36,39)(H,33,34,37).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide has a molecular weight of 526.52 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(9H-pyrimido[4,5-b]indol-7-yl)benzamide is sourced from PubChem (CID 25151095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).