2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol

C24H30F2N8O2 — CID 171550832

IUPAC2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
SMILESCNc1nc(NC2CCC(OCCO)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C24H30F2N8O2/c1-14-28-19-8-7-18(30-23(19)33(14)13-20(25)26)17-9-10-34-21(17)22(27-2)31-24(32-34)29-15-3-5-16(6-4-15)36-12-11-35/h7-10,15-16,20,35H,3-6,11-13H2,1-2H3,(H2,27,29,31,32)
InChIKeyIKCQXFSUZCCUFX-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.49
Rot. Bonds9

About 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol

2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol (PubChem CID 171550832) has the molecular formula C24H30F2N8O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol.

Molecular Properties

Compound Name2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
PubChem CID171550832
Molecular FormulaC24H30F2N8O2
Molecular Weight500.55 g/mol
Exact Mass500.25
IUPAC Name2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
SMILESCNc1nc(NC2CCC(OCCO)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12
InChIInChI=1S/C24H30F2N8O2/c1-14-28-19-8-7-18(30-23(19)33(14)13-20(25)26)17-9-10-34-21(17)22(27-2)31-24(32-34)29-15-3-5-16(6-4-15)36-12-11-35/h7-10,15-16,20,35H,3-6,11-13H2,1-2H3,(H2,27,29,31,32)
InChIKeyIKCQXFSUZCCUFX-UHFFFAOYSA-N
XLogP3.49
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?
The IUPAC name of 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol (CID 171550832) is 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol.
What is the SMILES notation for 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?
The canonical SMILES for 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol is CNc1nc(NC2CCC(OCCO)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4n3)c12.
What is the InChIKey of 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?
The InChIKey is IKCQXFSUZCCUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8O2/c1-14-28-19-8-7-18(30-23(19)33(14)13-20(25)26)17-9-10-34-21(17)22(27-2)31-24(32-34)29-15-3-5-16(6-4-15)36-12-11-35/h7-10,15-16,20,35H,3-6,11-13H2,1-2H3,(H2,27,29,31,32).
What are the key properties of 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?
2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol has a molecular weight of 500.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol is sourced from PubChem (CID 171550832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).