1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone

C22H24F3N9O — CID 171551954

IUPAC1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nc(C)n(CCF)c5n4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C22H24F3N9O/c1-12-27-16-4-3-15(28-20(16)33(12)10-7-23)14-5-9-34-18(14)19(26)30-21(31-34)29-17-6-8-32(13(2)35)11-22(17,24)25/h3-5,9,17H,6-8,10-11H2,1-2H3,(H3,26,29,30,31)/t17-/m1/s1
InChIKeyQTCFGUHTRUQTJA-QGZVFWFLSA-N
MW487.49 g/mol
LogP2.67
Rot. Bonds5

About 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone

1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone (PubChem CID 171551954) has the molecular formula C22H24F3N9O and a molecular weight of 487.49 g/mol. Its IUPAC name is 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
PubChem CID171551954
Molecular FormulaC22H24F3N9O
Molecular Weight487.49 g/mol
Exact Mass487.21
IUPAC Name1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nc(C)n(CCF)c5n4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C22H24F3N9O/c1-12-27-16-4-3-15(28-20(16)33(12)10-7-23)14-5-9-34-18(14)19(26)30-21(31-34)29-17-6-8-32(13(2)35)11-22(17,24)25/h3-5,9,17H,6-8,10-11H2,1-2H3,(H3,26,29,30,31)/t17-/m1/s1
InChIKeyQTCFGUHTRUQTJA-QGZVFWFLSA-N
XLogP2.67
TPSA119.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The IUPAC name of 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone (CID 171551954) is 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Nc2nc(N)c3c(-c4ccc5nc(C)n(CCF)c5n4)ccn3n2)C(F)(F)C1.
What is the InChIKey of 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
The InChIKey is QTCFGUHTRUQTJA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24F3N9O/c1-12-27-16-4-3-15(28-20(16)33(12)10-7-23)14-5-9-34-18(14)19(26)30-21(31-34)29-17-6-8-32(13(2)35)11-22(17,24)25/h3-5,9,17H,6-8,10-11H2,1-2H3,(H3,26,29,30,31)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone?
1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone has a molecular weight of 487.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[4-amino-5-[3-(2-fluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 171551954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).