2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol

C24H24F3N7O2 — CID 135262426

IUPAC2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C24H24F3N7O2/c1-36-20-4-2-3-18(29-20)22-31-23(30-17-5-9-28-13-16(17)25)21-15(6-10-34(21)32-22)19(35)14-33-11-7-24(26,27)8-12-33/h2-6,9-10,13,19,35H,7-8,11-12,14H2,1H3,(H,28,30,31,32)
InChIKeyJLLWVFJRANPTOC-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.84
Rot. Bonds7

About 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol

2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol (PubChem CID 135262426) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol
PubChem CID135262426
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCC(F)(F)CC4)ccn3n2)n1
InChIInChI=1S/C24H24F3N7O2/c1-36-20-4-2-3-18(29-20)22-31-23(30-17-5-9-28-13-16(17)25)21-15(6-10-34(21)32-22)19(35)14-33-11-7-24(26,27)8-12-33/h2-6,9-10,13,19,35H,7-8,11-12,14H2,1H3,(H,28,30,31,32)
InChIKeyJLLWVFJRANPTOC-UHFFFAOYSA-N
XLogP3.84
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol (CID 135262426) is 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCC(F)(F)CC4)ccn3n2)n1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
The InChIKey is JLLWVFJRANPTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-36-20-4-2-3-18(29-20)22-31-23(30-17-5-9-28-13-16(17)25)21-15(6-10-34(21)32-22)19(35)14-33-11-7-24(26,27)8-12-33/h2-6,9-10,13,19,35H,7-8,11-12,14H2,1H3,(H,28,30,31,32).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol has a molecular weight of 499.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol is sourced from PubChem (CID 135262426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).