N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide

C26H17F3N8O — CID 25151483

IUPACN-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3cncn3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C26H17F3N8O/c1-14-21(15-2-3-20-22-10-30-11-33-24(22)36-23(20)6-15)8-18(9-32-14)35-25(38)16-4-17(26(27,28)29)7-19(5-16)37-13-31-12-34-37/h2-13H,1H3,(H,35,38)(H,30,33,36)
InChIKeyXJPLDRQBDFGOQJ-UHFFFAOYSA-N
MW514.47 g/mol
LogP5.33
Rot. Bonds4

About N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide

N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 25151483) has the molecular formula C26H17F3N8O and a molecular weight of 514.47 g/mol. Its IUPAC name is N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID25151483
Molecular FormulaC26H17F3N8O
Molecular Weight514.47 g/mol
Exact Mass514.15
IUPAC NameN-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3cncn3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C26H17F3N8O/c1-14-21(15-2-3-20-22-10-30-11-33-24(22)36-23(20)6-15)8-18(9-32-14)35-25(38)16-4-17(26(27,28)29)7-19(5-16)37-13-31-12-34-37/h2-13H,1H3,(H,35,38)(H,30,33,36)
InChIKeyXJPLDRQBDFGOQJ-UHFFFAOYSA-N
XLogP5.33
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide (CID 25151483) is N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cc(-n3cncn3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is XJPLDRQBDFGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N8O/c1-14-21(15-2-3-20-22-10-30-11-33-24(22)36-23(20)6-15)8-18(9-32-14)35-25(38)16-4-17(26(27,28)29)7-19(5-16)37-13-31-12-34-37/h2-13H,1H3,(H,35,38)(H,30,33,36).
What are the key properties of N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 514.47 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25151483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).