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

C22H24F3N7 — CID 118059737

IUPAC6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3cnn(C)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C22H24F3N7/c1-14-20(31(3)29-28-14)15-8-18-19(26-9-15)17(16-10-27-30(2)11-16)12-32(18)13-21(23)4-6-22(24,25)7-5-21/h8-12H,4-7,13H2,1-3H3
InChIKeyYFXLOVSKYDDAHH-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.46
Rot. Bonds4

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

6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (PubChem CID 118059737) has the molecular formula C22H24F3N7 and a molecular weight of 443.48 g/mol. Its IUPAC name is 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
PubChem CID118059737
Molecular FormulaC22H24F3N7
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine
SMILESCc1nnn(C)c1-c1cnc2c(-c3cnn(C)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1
InChIInChI=1S/C22H24F3N7/c1-14-20(31(3)29-28-14)15-8-18-19(26-9-15)17(16-10-27-30(2)11-16)12-32(18)13-21(23)4-6-22(24,25)7-5-21/h8-12H,4-7,13H2,1-3H3
InChIKeyYFXLOVSKYDDAHH-UHFFFAOYSA-N
XLogP4.46
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.46
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

1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118059424
(1-fluorocyclohexyl)methanol;4-[1-[(1-fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;(1-fluorocyclohexyl)methyl trifluoromethanesulfonate
CID 162067414
3-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile
CID 118060025
4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
CID 130278142
benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one
CID 145187677
5-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1-methylpyridin-2-one
CID 118059874
4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278073
4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278123
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
CID 122689899
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
CID 118059526
N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide
CID 118060081
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one
CID 118059973

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine (CID 118059737) is 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is Cc1nnn(C)c1-c1cnc2c(-c3cnn(C)c3)cn(CC3(F)CCC(F)(F)CC3)c2c1.
What is the InChIKey of 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
The InChIKey is YFXLOVSKYDDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7/c1-14-20(31(3)29-28-14)15-8-18-19(26-9-15)17(16-10-27-30(2)11-16)12-32(18)13-21(23)4-6-22(24,25)7-5-21/h8-12H,4-7,13H2,1-3H3.
What are the key properties of 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine?
6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine has a molecular weight of 443.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118059737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).