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

C22H26F2N8O — CID 171550988

IUPAC4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2ccc(-c3ccn4nc(NC5CCC(C)(O)CC5)nc(N)c34)nc2n1CC(F)F
InChIInChI=1S/C22H26F2N8O/c1-12-26-16-4-3-15(28-20(16)31(12)11-17(23)24)14-7-10-32-18(14)19(25)29-21(30-32)27-13-5-8-22(2,33)9-6-13/h3-4,7,10,13,17,33H,5-6,8-9,11H2,1-2H3,(H3,25,27,29,30)
InChIKeyATVQNWURDCOXCD-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.40
Rot. Bonds5

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

4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171550988) has the molecular formula C22H26F2N8O and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID171550988
Molecular FormulaC22H26F2N8O
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC Name4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2ccc(-c3ccn4nc(NC5CCC(C)(O)CC5)nc(N)c34)nc2n1CC(F)F
InChIInChI=1S/C22H26F2N8O/c1-12-26-16-4-3-15(28-20(16)31(12)11-17(23)24)14-7-10-32-18(14)19(25)29-21(30-32)27-13-5-8-22(2,33)9-6-13/h3-4,7,10,13,17,33H,5-6,8-9,11H2,1-2H3,(H3,25,27,29,30)
InChIKeyATVQNWURDCOXCD-UHFFFAOYSA-N
XLogP3.40
TPSA119.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-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-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 171550988) is 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is Cc1nc2ccc(-c3ccn4nc(NC5CCC(C)(O)CC5)nc(N)c34)nc2n1CC(F)F.
What is the InChIKey of 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is ATVQNWURDCOXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N8O/c1-12-26-16-4-3-15(28-20(16)31(12)11-17(23)24)14-7-10-32-18(14)19(25)29-21(30-32)27-13-5-8-22(2,33)9-6-13/h3-4,7,10,13,17,33H,5-6,8-9,11H2,1-2H3,(H3,25,27,29,30).
What are the key properties of 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 456.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171550988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).