4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

C22H25F2N7O — CID 169277853

IUPAC4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2ncc(-c3ccn4nc(NC5CCC(C)(O)CC5)ncc34)cc2n1CC(F)F
InChIInChI=1S/C22H25F2N7O/c1-13-27-20-17(30(13)12-19(23)24)9-14(10-25-20)16-5-8-31-18(16)11-26-21(29-31)28-15-3-6-22(2,32)7-4-15/h5,8-11,15,19,32H,3-4,6-7,12H2,1-2H3,(H,28,29)
InChIKeyHGRJWABREHAMPT-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.82
Rot. Bonds5

About 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol

4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 169277853) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID169277853
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2ncc(-c3ccn4nc(NC5CCC(C)(O)CC5)ncc34)cc2n1CC(F)F
InChIInChI=1S/C22H25F2N7O/c1-13-27-20-17(30(13)12-19(23)24)9-14(10-25-20)16-5-8-31-18(16)11-26-21(29-31)28-15-3-6-22(2,32)7-4-15/h5,8-11,15,19,32H,3-4,6-7,12H2,1-2H3,(H,28,29)
InChIKeyHGRJWABREHAMPT-UHFFFAOYSA-N
XLogP3.82
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 169277853) is 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is Cc1nc2ncc(-c3ccn4nc(NC5CCC(C)(O)CC5)ncc34)cc2n1CC(F)F.
What is the InChIKey of 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is HGRJWABREHAMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-13-27-20-17(30(13)12-19(23)24)9-14(10-25-20)16-5-8-31-18(16)11-26-21(29-31)28-15-3-6-22(2,32)7-4-15/h5,8-11,15,19,32H,3-4,6-7,12H2,1-2H3,(H,28,29).
What are the key properties of 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 441.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 169277853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).