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

C21H18ClN5O2 — CID 90985829

IUPAC6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)C2)nc1
InChIInChI=1S/C21H18ClN5O2/c22-16-3-1-14(2-4-16)15-9-19-21(29)26(13-24-27(19)11-15)17-5-6-20(23-10-17)25-8-7-18(28)12-25/h1-6,9-11,13,18,28H,7-8,12H2
InChIKeyRGMCYARQJKEXRX-UHFFFAOYSA-N
MW407.86 g/mol
LogP2.77
Rot. Bonds3

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

6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90985829) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90985829
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)C2)nc1
InChIInChI=1S/C21H18ClN5O2/c22-16-3-1-14(2-4-16)15-9-19-21(29)26(13-24-27(19)11-15)17-5-6-20(23-10-17)25-8-7-18(28)12-25/h1-6,9-11,13,18,28H,7-8,12H2
InChIKeyRGMCYARQJKEXRX-UHFFFAOYSA-N
XLogP2.77
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-Chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279585
6-(4-Chlorophenyl)-3-[6-[3-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279869
6-(5-chloro-2-pyridinyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45278576
6-(4-Chlorophenyl)-3-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279680
6-(4-Chlorophenyl)-3-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279772
6-(4-chlorophenyl)-3-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45279773
[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
CID 58423501
2-chloro-4-fluoro-N-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962817
2-chloro-4-fluoro-N-[3-(3-hydroxypyrrolidine-1-carbonyl)-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962818
2-chloro-4-fluoro-N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
CID 126962819
3-[[1-[3-(4-Chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435229
6-Chloro-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435329

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90985829) is 6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)C2)nc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RGMCYARQJKEXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-16-3-1-14(2-4-16)15-9-19-21(29)26(13-24-27(19)11-15)17-5-6-20(23-10-17)25-8-7-18(28)12-25/h1-6,9-11,13,18,28H,7-8,12H2.
What are the key properties of 6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 407.86 g/mol, XLogP of 2.77, 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-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90985829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).