1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C24H25F5N6 — CID 90426618

IUPAC1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCc1n[nH]c(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H25F5N6/c1-14-21(15(2)33-32-14)17-7-20-22(30-8-17)19(18-9-31-35(11-18)13-24(27,28)29)12-34(20)10-16-3-5-23(25,26)6-4-16/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,32,33)
InChIKeyXQKNJGVBHBVVMP-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.29
Rot. Bonds5

About 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 90426618) has the molecular formula C24H25F5N6 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID90426618
Molecular FormulaC24H25F5N6
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCc1n[nH]c(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C24H25F5N6/c1-14-21(15(2)33-32-14)17-7-20-22(30-8-17)19(18-9-31-35(11-18)13-24(27,28)29)12-34(20)10-16-3-5-23(25,26)6-4-16/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,32,33)
InChIKeyXQKNJGVBHBVVMP-UHFFFAOYSA-N
XLogP6.29
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 90426618) is 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is Cc1n[nH]c(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is XQKNJGVBHBVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N6/c1-14-21(15(2)33-32-14)17-7-20-22(30-8-17)19(18-9-31-35(11-18)13-24(27,28)29)12-34(20)10-16-3-5-23(25,26)6-4-16/h7-9,11-12,16H,3-6,10,13H2,1-2H3,(H,32,33).
What are the key properties of 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 492.50 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 90426618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).