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2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol

C22H19N7O — CID 118711893

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIInChI=1S/C22H19N7O/c30-10-9-28-13-19(12-25-28)17-3-1-16(2-4-17)18-11-21-22(24-15-26-29(21)14-18)27-20-5-7-23-8-6-20/h1-8,11-15,30H,9-10H2,(H,23,24,26,27)
InChIKeyLMJXDDVDHRSRGV-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.39
Rot. Bonds6

About 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol

2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol (PubChem CID 118711893) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol
PubChem CID118711893
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1
InChIInChI=1S/C22H19N7O/c30-10-9-28-13-19(12-25-28)17-3-1-16(2-4-17)18-11-21-22(24-15-26-29(21)14-18)27-20-5-7-23-8-6-20/h1-8,11-15,30H,9-10H2,(H,23,24,26,27)
InChIKeyLMJXDDVDHRSRGV-UHFFFAOYSA-N
XLogP3.39
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol (CID 118711893) is 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol is OCCn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1.
What is the InChIKey of 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol?
The InChIKey is LMJXDDVDHRSRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c30-10-9-28-13-19(12-25-28)17-3-1-16(2-4-17)18-11-21-22(24-15-26-29(21)14-18)27-20-5-7-23-8-6-20/h1-8,11-15,30H,9-10H2,(H,23,24,26,27).
What are the key properties of 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol?
2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol has a molecular weight of 397.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 118711893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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