1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C19H20F2N4O2 — CID 90389162

IUPAC1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESNc1ncnn2c(C3(O)CCCCC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H20F2N4O2/c20-14-6-11(7-15(21)13(14)9-26)12-8-16(19(27)4-2-1-3-5-19)25-17(12)18(22)23-10-24-25/h6-8,10,26-27H,1-5,9H2,(H2,22,23,24)
InChIKeyQCUYUVQBHIYSJO-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.90
Rot. Bonds3

About 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 90389162) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID90389162
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESNc1ncnn2c(C3(O)CCCCC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H20F2N4O2/c20-14-6-11(7-15(21)13(14)9-26)12-8-16(19(27)4-2-1-3-5-19)25-17(12)18(22)23-10-24-25/h6-8,10,26-27H,1-5,9H2,(H2,22,23,24)
InChIKeyQCUYUVQBHIYSJO-UHFFFAOYSA-N
XLogP2.90
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 90389162) is 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is Nc1ncnn2c(C3(O)CCCCC3)cc(-c3cc(F)c(CO)c(F)c3)c12.
What is the InChIKey of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is QCUYUVQBHIYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c20-14-6-11(7-15(21)13(14)9-26)12-8-16(19(27)4-2-1-3-5-19)25-17(12)18(22)23-10-24-25/h6-8,10,26-27H,1-5,9H2,(H2,22,23,24).
What are the key properties of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 374.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 90389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).