3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine

C36H39BrF6N10 — CID 160617824

IUPAC3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(Br)cn(CC3(F)CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2ccn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H19BrF3N5.C18H20F3N5/c1-11-16(26(2)25-24-11)12-7-14-15(23-8-12)13(19)9-27(14)10-17(20)3-5-18(21,22)6-4-17;1-12-16(25(2)24-23-12)13-9-15-14(22-10-13)3-8-26(15)11-17(19)4-6-18(20,21)7-5-17/h7-9H,3-6,10H2,1-2H3;3,8-10H,4-7,11H2,1-2H3
InChIKeyRGHWMJDMSKNCDX-UHFFFAOYSA-N
MW805.67 g/mol
LogP8.88
Rot. Bonds6

About 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine

3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (PubChem CID 160617824) has the molecular formula C36H39BrF6N10 and a molecular weight of 805.67 g/mol. Its IUPAC name is 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
PubChem CID160617824
Molecular FormulaC36H39BrF6N10
Molecular Weight805.67 g/mol
Exact Mass804.24
IUPAC Name3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(Br)cn(CC3(F)CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2ccn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C18H19BrF3N5.C18H20F3N5/c1-11-16(26(2)25-24-11)12-7-14-15(23-8-12)13(19)9-27(14)10-17(20)3-5-18(21,22)6-4-17;1-12-16(25(2)24-23-12)13-9-15-14(22-10-13)3-8-26(15)11-17(19)4-6-18(20,21)7-5-17/h7-9H,3-6,10H2,1-2H3;3,8-10H,4-7,11H2,1-2H3
InChIKeyRGHWMJDMSKNCDX-UHFFFAOYSA-N
XLogP8.88
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.67
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine with MolForge

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Related Compounds

US10174024, Example 77
CID 122689894
6-(3,5-Dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 90426828
1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118059767
l-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118059804
US10174024, Example 75
CID 122689899
US11530210, Example 235
CID 155388712
US11530210, Example 2
CID 155389377
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole
CID 44583477
4-[(E)-2-(2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]-N,N-bis[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]aniline
CID 60166842
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)ethane
CID 134693602
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)propane
CID 134693606
1,2-Bis(4-{[6-fluoro-3,4-dihydro-1h-carbazole-9(2h)-yl]methyl}-1h-1,2,3-triazol-1-yl)butane
CID 134693610

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (CID 160617824) is 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2c(Br)cn(CC3(F)CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2ccn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The InChIKey is RGHWMJDMSKNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N5.C18H20F3N5/c1-11-16(26(2)25-24-11)12-7-14-15(23-8-12)13(19)9-27(14)10-17(20)3-5-18(21,22)6-4-17;1-12-16(25(2)24-23-12)13-9-15-14(22-10-13)3-8-26(15)11-17(19)4-6-18(20,21)7-5-17/h7-9H,3-6,10H2,1-2H3;3,8-10H,4-7,11H2,1-2H3.
What are the key properties of 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine has a molecular weight of 805.67 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-(3,5-dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 160617824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).