[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol

C19H21FN4O2 — CID 71487209

IUPAC[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol
SMILESCCc1cc(-c2cc(C(O)C3CC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C19H21FN4O2/c1-2-10-5-12(6-15(20)14(10)8-25)13-7-16(18(26)11-3-4-11)24-17(13)19(21)22-9-23-24/h5-7,9,11,18,25-26H,2-4,8H2,1H3,(H2,21,22,23)
InChIKeyMDTULDMQZUPSIY-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.62
Rot. Bonds5

About [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol

[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol (PubChem CID 71487209) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol.

Molecular Properties

Compound Name[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol
PubChem CID71487209
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol
SMILESCCc1cc(-c2cc(C(O)C3CC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C19H21FN4O2/c1-2-10-5-12(6-15(20)14(10)8-25)13-7-16(18(26)11-3-4-11)24-17(13)19(21)22-9-23-24/h5-7,9,11,18,25-26H,2-4,8H2,1H3,(H2,21,22,23)
InChIKeyMDTULDMQZUPSIY-UHFFFAOYSA-N
XLogP2.62
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol?
The IUPAC name of [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol (CID 71487209) is [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol.
What is the SMILES notation for [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol?
The canonical SMILES for [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol is CCc1cc(-c2cc(C(O)C3CC3)n3ncnc(N)c23)cc(F)c1CO.
What is the InChIKey of [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol?
The InChIKey is MDTULDMQZUPSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-2-10-5-12(6-15(20)14(10)8-25)13-7-16(18(26)11-3-4-11)24-17(13)19(21)22-9-23-24/h5-7,9,11,18,25-26H,2-4,8H2,1H3,(H2,21,22,23).
What are the key properties of [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol?
[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol has a molecular weight of 356.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-cyclopropylmethanol is sourced from PubChem (CID 71487209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).