1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol

C21H24F3N9O — CID 171733949

IUPAC1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4n3)c12
InChIInChI=1S/C21H24F3N9O/c1-20(34)8-5-12(6-9-20)26-19-28-17(25-2)16-13(7-10-32(16)30-19)14-3-4-15-18(27-14)33(31-29-15)11-21(22,23)24/h3-4,7,10,12,34H,5-6,8-9,11H2,1-2H3,(H2,25,26,28,30)
InChIKeyIGPKTTNEMHKLNU-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.25
Rot. Bonds5

About 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol

1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol (PubChem CID 171733949) has the molecular formula C21H24F3N9O and a molecular weight of 475.48 g/mol. Its IUPAC name is 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
PubChem CID171733949
Molecular FormulaC21H24F3N9O
Molecular Weight475.48 g/mol
Exact Mass475.21
IUPAC Name1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
SMILESCNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4n3)c12
InChIInChI=1S/C21H24F3N9O/c1-20(34)8-5-12(6-9-20)26-19-28-17(25-2)16-13(7-10-32(16)30-19)14-3-4-15-18(27-14)33(31-29-15)11-21(22,23)24/h3-4,7,10,12,34H,5-6,8-9,11H2,1-2H3,(H2,25,26,28,30)
InChIKeyIGPKTTNEMHKLNU-UHFFFAOYSA-N
XLogP3.25
TPSA118.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol (CID 171733949) is 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol is CNc1nc(NC2CCC(C)(O)CC2)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4n3)c12.
What is the InChIKey of 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is IGPKTTNEMHKLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N9O/c1-20(34)8-5-12(6-9-20)26-19-28-17(25-2)16-13(7-10-32(16)30-19)14-3-4-15-18(27-14)33(31-29-15)11-21(22,23)24/h3-4,7,10,12,34H,5-6,8-9,11H2,1-2H3,(H2,25,26,28,30).
What are the key properties of 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 475.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 171733949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).