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

C19H21F2N5O2 — CID 71187132

IUPAC1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-ol
SMILESNc1ncnn2c(CN3CCCC(O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H21F2N5O2/c20-16-4-11(5-17(21)15(16)9-27)14-6-12(7-25-3-1-2-13(28)8-25)26-18(14)19(22)23-10-24-26/h4-6,10,13,27-28H,1-3,7-9H2,(H2,22,23,24)
InChIKeyBJOJROYXDCYGRP-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-3-ol

1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-ol (PubChem CID 71187132) 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-3-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-3-ol
PubChem CID71187132
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-3-ol
SMILESNc1ncnn2c(CN3CCCC(O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H21F2N5O2/c20-16-4-11(5-17(21)15(16)9-27)14-6-12(7-25-3-1-2-13(28)8-25)26-18(14)19(22)23-10-24-26/h4-6,10,13,27-28H,1-3,7-9H2,(H2,22,23,24)
InChIKeyBJOJROYXDCYGRP-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-3-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-3-ol (CID 71187132) is 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-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-3-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-3-ol is Nc1ncnn2c(CN3CCCC(O)C3)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-3-ol?
The InChIKey is BJOJROYXDCYGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c20-16-4-11(5-17(21)15(16)9-27)14-6-12(7-25-3-1-2-13(28)8-25)26-18(14)19(22)23-10-24-26/h4-6,10,13,27-28H,1-3,7-9H2,(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-3-ol?
1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-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-3-ol is sourced from PubChem (CID 71187132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).