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

C19H21F2N5O2 — CID 71187331

IUPAC1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-ol
SMILESNc1ncnn2c(CN3CCC(O)CC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H21F2N5O2/c20-16-5-11(6-17(21)15(16)9-27)14-7-12(8-25-3-1-13(28)2-4-25)26-18(14)19(22)23-10-24-26/h5-7,10,13,27-28H,1-4,8-9H2,(H2,22,23,24)
InChIKeyBDZPEHOLBVDUOY-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.71
Rot. Bonds4

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

1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-ol (PubChem CID 71187331) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 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]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-ol
PubChem CID71187331
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-ol
SMILESNc1ncnn2c(CN3CCC(O)CC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H21F2N5O2/c20-16-5-11(6-17(21)15(16)9-27)14-7-12(8-25-3-1-13(28)2-4-25)26-18(14)19(22)23-10-24-26/h5-7,10,13,27-28H,1-4,8-9H2,(H2,22,23,24)
InChIKeyBDZPEHOLBVDUOY-UHFFFAOYSA-N
XLogP1.71
TPSA99.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]methyl]piperidin-4-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]methyl]piperidin-4-ol (CID 71187331) is 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-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]methyl]piperidin-4-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]methyl]piperidin-4-ol is Nc1ncnn2c(CN3CCC(O)CC3)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]methyl]piperidin-4-ol?
The InChIKey is BDZPEHOLBVDUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c20-16-5-11(6-17(21)15(16)9-27)14-7-12(8-25-3-1-13(28)2-4-25)26-18(14)19(22)23-10-24-26/h5-7,10,13,27-28H,1-4,8-9H2,(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]methyl]piperidin-4-ol?
1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-ol has a molecular weight of 389.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]methyl]piperidin-4-ol is sourced from PubChem (CID 71187331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).