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

C21H20FN7O2 — CID 137049665

IUPAC2-[4-[4-(5-fluoro-2-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)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20FN7O2/c1-13-16(12-24-29(13)21-25-19(30)18-3-2-8-28(18)26-21)20(31)27-9-6-14(7-10-27)17-5-4-15(22)11-23-17/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,25,26,30)
InChIKeyKQSDUDXWYKQAER-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.07
Rot. Bonds3

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

2-[4-[4-(5-fluoro-2-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049665) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-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-(5-fluoro-2-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049665
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name2-[4-[4-(5-fluoro-2-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)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20FN7O2/c1-13-16(12-24-29(13)21-25-19(30)18-3-2-8-28(18)26-21)20(31)27-9-6-14(7-10-27)17-5-4-15(22)11-23-17/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,25,26,30)
InChIKeyKQSDUDXWYKQAER-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

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Related Compounds

5-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 69936421
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604256
CID 137049058
CID 137049058
N-[2-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 165129691
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
CID 165415136
4-N,1-dimethyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-4,5-dicarboxamide
CID 67391935
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
US9586948, Example 1
CID 117871929
US9586948, Example 40
CID 117872205
US9586948, Example 42
CID 117872368

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-2-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-(5-fluoro-2-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049665) is 2-[4-[4-(5-fluoro-2-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-(5-fluoro-2-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-(5-fluoro-2-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)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KQSDUDXWYKQAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-13-16(12-24-29(13)21-25-19(30)18-3-2-8-28(18)26-21)20(31)27-9-6-14(7-10-27)17-5-4-15(22)11-23-17/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,25,26,30).
What are the key properties of 2-[4-[4-(5-fluoro-2-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(5-fluoro-2-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-(5-fluoro-2-pyridinyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).