2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H20FN7O2 — CID 137049722

IUPAC2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3ccc(F)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20FN7O2/c1-13-16(12-24-29(13)21-25-19(30)17-3-2-8-28(17)26-21)20(31)27-9-6-14(7-10-27)15-4-5-18(22)23-11-15/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,25,26,30)
InChIKeyWMWTZBHWJHBBKL-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.07
Rot. Bonds3

About 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049722) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049722
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3ccc(F)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20FN7O2/c1-13-16(12-24-29(13)21-25-19(30)17-3-2-8-28(17)26-21)20(31)27-9-6-14(7-10-27)15-4-5-18(22)23-11-15/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,25,26,30)
InChIKeyWMWTZBHWJHBBKL-UHFFFAOYSA-N
XLogP2.07
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776704
5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958792
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958840
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958842
CID 137049058
CID 137049058
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
CID 165415136
2-[(3,4-Difluorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155566604
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide
CID 71768848
US9586948, Example 34
CID 117871760
N-methyl-7-oxo-6-prop-2-enyl-N-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049722) is 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(c3ccc(F)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WMWTZBHWJHBBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-13-16(12-24-29(13)21-25-19(30)17-3-2-8-28(17)26-21)20(31)27-9-6-14(7-10-27)15-4-5-18(22)23-11-15/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,25,26,30).
What are the key properties of 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 421.44 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-fluoro-3-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).