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

C20H23FN4O3 — CID 71487208

IUPAC4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOc1cc(-c2cc(C3CCC(O)CC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C20H23FN4O3/c1-28-18-7-12(6-16(21)15(18)9-26)14-8-17(11-2-4-13(27)5-3-11)25-19(14)20(22)23-10-24-25/h6-8,10-11,13,26-27H,2-5,9H2,1H3,(H2,22,23,24)
InChIKeyRWORSPWJUTVGBW-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.64
Rot. Bonds4

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

4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 71487208) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID71487208
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOc1cc(-c2cc(C3CCC(O)CC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C20H23FN4O3/c1-28-18-7-12(6-16(21)15(18)9-26)14-8-17(11-2-4-13(27)5-3-11)25-19(14)20(22)23-10-24-25/h6-8,10-11,13,26-27H,2-5,9H2,1H3,(H2,22,23,24)
InChIKeyRWORSPWJUTVGBW-UHFFFAOYSA-N
XLogP2.64
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 71487208) is 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COc1cc(-c2cc(C3CCC(O)CC3)n3ncnc(N)c23)cc(F)c1CO.
What is the InChIKey of 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is RWORSPWJUTVGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-28-18-7-12(6-16(21)15(18)9-26)14-8-17(11-2-4-13(27)5-3-11)25-19(14)20(22)23-10-24-25/h6-8,10-11,13,26-27H,2-5,9H2,1H3,(H2,22,23,24).
What are the key properties of 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 386.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 71487208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).