6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H20ClN5O2 — CID 45279680

IUPAC6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)CC2)nc1
InChIInChI=1S/C22H20ClN5O2/c23-17-3-1-15(2-4-17)16-11-20-22(30)27(14-25-28(20)13-16)18-5-6-21(24-12-18)26-9-7-19(29)8-10-26/h1-6,11-14,19,29H,7-10H2
InChIKeyGFGHQEWOLXQMRD-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.16
Rot. Bonds3

About 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45279680) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45279680
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)CC2)nc1
InChIInChI=1S/C22H20ClN5O2/c23-17-3-1-15(2-4-17)16-11-20-22(30)27(14-25-28(20)13-16)18-5-6-21(24-12-18)26-9-7-19(29)8-10-26/h1-6,11-14,19,29H,7-10H2
InChIKeyGFGHQEWOLXQMRD-UHFFFAOYSA-N
XLogP3.16
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45279680) is 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)CC2)nc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GFGHQEWOLXQMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c23-17-3-1-15(2-4-17)16-11-20-22(30)27(14-25-28(20)13-16)18-5-6-21(24-12-18)26-9-7-19(29)8-10-26/h1-6,11-14,19,29H,7-10H2.
What are the key properties of 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 421.89 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45279680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).