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

C28H20F3N7O2 — CID 25151485

IUPAC3-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3cnc(CO)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C28H20F3N7O2/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/h2-11,13-14,39H,12H2,1H3,(H,36,40)(H,32,34,37)
InChIKeyICBCMLNTIYQFGM-UHFFFAOYSA-N
MW543.51 g/mol
LogP5.43
Rot. Bonds5

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

3-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 25151485) has the molecular formula C28H20F3N7O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
PubChem CID25151485
Molecular FormulaC28H20F3N7O2
Molecular Weight543.51 g/mol
Exact Mass543.16
IUPAC Name3-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-n3cnc(CO)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C28H20F3N7O2/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/h2-11,13-14,39H,12H2,1H3,(H,36,40)(H,32,34,37)
InChIKeyICBCMLNTIYQFGM-UHFFFAOYSA-N
XLogP5.43
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo(2,3-b)pyridin-2-yl)-1H-indole-5-carboxamide
CID 9968957
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53375782
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-purin-9-ylethenyl]benzamide
CID 44221929
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methylbenzamide
CID 49797926
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71460802
6-(4-Fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-piperidine-1-carbonyl]-indole-1-carboxylic acid dimethylamide
CID 10554403
[6-(4-Fluoro-phenyl)-1H-indol-3-yl]-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10623837
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidine-1-carbonyl]indole-1-carboxamide
CID 10625893
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 15948947
[4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 16124179
N-(2-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 23120580

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)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-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 25151485) is 3-[4-(hydroxymethyl)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-[4-(hydroxymethyl)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-[4-(hydroxymethyl)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(-n3cnc(CO)c3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 3-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ICBCMLNTIYQFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7O2/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/h2-11,13-14,39H,12H2,1H3,(H,36,40)(H,32,34,37).
What are the key properties of 3-[4-(hydroxymethyl)imidazol-1-yl]-N-[6-methyl-5-(9H-pyrimido[4,5-b]indol-7-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide?
3-[4-(hydroxymethyl)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 543.51 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)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 25151485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).