2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol

C20H21FN6O2 — CID 45101319

IUPAC2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol
SMILESCc1cc(Nc2nc(C(O)c3ccc(F)cc3)nn3cc(C(C)(C)O)cc23)n[nH]1
InChIInChI=1S/C20H21FN6O2/c1-11-8-16(25-24-11)22-18-15-9-13(20(2,3)29)10-27(15)26-19(23-18)17(28)12-4-6-14(21)7-5-12/h4-10,17,28-29H,1-3H3,(H2,22,23,24,25,26)
InChIKeyISMKRMIATOEDQE-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol

2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol (PubChem CID 45101319) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol
PubChem CID45101319
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol
SMILESCc1cc(Nc2nc(C(O)c3ccc(F)cc3)nn3cc(C(C)(C)O)cc23)n[nH]1
InChIInChI=1S/C20H21FN6O2/c1-11-8-16(25-24-11)22-18-15-9-13(20(2,3)29)10-27(15)26-19(23-18)17(28)12-4-6-14(21)7-5-12/h4-10,17,28-29H,1-3H3,(H2,22,23,24,25,26)
InChIKeyISMKRMIATOEDQE-UHFFFAOYSA-N
XLogP2.95
TPSA111.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol?
The IUPAC name of 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol (CID 45101319) is 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol is Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nn3cc(C(C)(C)O)cc23)n[nH]1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol?
The InChIKey is ISMKRMIATOEDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11-8-16(25-24-11)22-18-15-9-13(20(2,3)29)10-27(15)26-19(23-18)17(28)12-4-6-14(21)7-5-12/h4-10,17,28-29H,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol?
2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol has a molecular weight of 396.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol is sourced from PubChem (CID 45101319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).