[4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol

C18H19F2N5O — CID 90389168

IUPAC[4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
SMILESNc1ncnn2c([C@H]3CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C18H19F2N5O/c19-14-4-11(5-15(20)13(14)8-26)12-6-16(10-2-1-3-22-7-10)25-17(12)18(21)23-9-24-25/h4-6,9-10,22,26H,1-3,7-8H2,(H2,21,23,24)/t10-/m0/s1
InChIKeyZRCJEYZLDGRQCQ-JTQLQIEISA-N
MW359.38 g/mol
LogP2.22
Rot. Bonds3

About [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol

[4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol (PubChem CID 90389168) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol.

Molecular Properties

Compound Name[4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
PubChem CID90389168
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name[4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
SMILESNc1ncnn2c([C@H]3CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C18H19F2N5O/c19-14-4-11(5-15(20)13(14)8-26)12-6-16(10-2-1-3-22-7-10)25-17(12)18(21)23-9-24-25/h4-6,9-10,22,26H,1-3,7-8H2,(H2,21,23,24)/t10-/m0/s1
InChIKeyZRCJEYZLDGRQCQ-JTQLQIEISA-N
XLogP2.22
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
The IUPAC name of [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol (CID 90389168) is [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol.
What is the SMILES notation for [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
The canonical SMILES for [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol is Nc1ncnn2c([C@H]3CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12.
What is the InChIKey of [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
The InChIKey is ZRCJEYZLDGRQCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19F2N5O/c19-14-4-11(5-15(20)13(14)8-26)12-6-16(10-2-1-3-22-7-10)25-17(12)18(21)23-9-24-25/h4-6,9-10,22,26H,1-3,7-8H2,(H2,21,23,24)/t10-/m0/s1.
What are the key properties of [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
[4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol has a molecular weight of 359.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-7-[(3S)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol is sourced from PubChem (CID 90389168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).