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

C27H18F3N7O — CID 25151482

IUPAC3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C27H18F3N7O/c1-15-22(16-2-3-21-23-12-32-13-34-25(23)36-24(21)8-16)10-19(11-33-15)35-26(38)17-6-18(27(28,29)30)9-20(7-17)37-5-4-31-14-37/h2-14H,1H3,(H,35,38)(H,32,34,36)
InChIKeyRFQREPDQVDNXCV-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.94
Rot. Bonds4

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

3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 25151482) has the molecular formula C27H18F3N7O and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
PubChem CID25151482
Molecular FormulaC27H18F3N7O
Molecular Weight513.48 g/mol
Exact Mass513.15
IUPAC Name3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C27H18F3N7O/c1-15-22(16-2-3-21-23-12-32-13-34-25(23)36-24(21)8-16)10-19(11-33-15)35-26(38)17-6-18(27(28,29)30)9-20(7-17)37-5-4-31-14-37/h2-14H,1H3,(H,35,38)(H,32,34,36)
InChIKeyRFQREPDQVDNXCV-UHFFFAOYSA-N
XLogP5.94
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 25151482) is 3-imidazol-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-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is RFQREPDQVDNXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O/c1-15-22(16-2-3-21-23-12-32-13-34-25(23)36-24(21)8-16)10-19(11-33-15)35-26(38)17-6-18(27(28,29)30)9-20(7-17)37-5-4-31-14-37/h2-14H,1H3,(H,35,38)(H,32,34,36).
What are the key properties of 3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 513.48 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25151482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).