methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

C26H26F3N5O2 — CID 90426459

IUPACmethyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1
InChIInChI=1S/C26H26F3N5O2/c1-16-23(33(2)32-31-16)19-12-21-22(30-13-19)20(17-4-6-18(7-5-17)24(35)36-3)14-34(21)15-25(27)8-10-26(28,29)11-9-25/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyILXPLBPYOZLKRM-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.51
Rot. Bonds5

About methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 90426459) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID90426459
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Namemethyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1
InChIInChI=1S/C26H26F3N5O2/c1-16-23(33(2)32-31-16)19-12-21-22(30-13-19)20(17-4-6-18(7-5-17)24(35)36-3)14-34(21)15-25(27)8-10-26(28,29)11-9-25/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyILXPLBPYOZLKRM-UHFFFAOYSA-N
XLogP5.51
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[1-(pyridin-2-ylmethyl)indazol-3-yl]benzoate
CID 44451921
isopropyl 4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484871
Methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
US10683290, Example 29
CID 122688376
4-(1-(2-chloro-6-(trifluoromethyl)benzyl)-1H-pyrazolo[3,4-c]pyridin-3-yl)-3-fluorobenzoic acid
CID 123696906
US10501449, Example 127-I
CID 137350966
1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 162722279
1-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
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Ethyl 4-[1-(pyridin-4-ylmethyl)indazol-3-yl]benzoate
CID 44451896
Ethyl 4-[1-(pyridin-3-ylmethyl)indazol-3-yl]benzoate
CID 44451899
methyl 4-(9H-pyrido[3,4-b]indol-1-yl)benzoate
CID 155561886

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 90426459) is methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)nnn4C)cnc23)cc1.
What is the InChIKey of methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is ILXPLBPYOZLKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-16-23(33(2)32-31-16)19-12-21-22(30-13-19)20(17-4-6-18(7-5-17)24(35)36-3)14-34(21)15-25(27)8-10-26(28,29)11-9-25/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?
methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 497.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 90426459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).