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

C17H18F2N6O2 — CID 137049511

IUPAC2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCCC(F)(F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C17H18F2N6O2/c1-11-12(15(27)23-7-3-5-17(18,19)6-9-23)10-20-25(11)16-21-14(26)13-4-2-8-24(13)22-16/h2,4,8,10H,3,5-7,9H2,1H3,(H,21,22,26)
InChIKeyMOVNKHWZJCXDLA-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.78
Rot. Bonds2

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

2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049511) has the molecular formula C17H18F2N6O2 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049511
Molecular FormulaC17H18F2N6O2
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Name2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCCC(F)(F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C17H18F2N6O2/c1-11-12(15(27)23-7-3-5-17(18,19)6-9-23)10-20-25(11)16-21-14(26)13-4-2-8-24(13)22-16/h2,4,8,10H,3,5-7,9H2,1H3,(H,21,22,26)
InChIKeyMOVNKHWZJCXDLA-UHFFFAOYSA-N
XLogP1.78
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
2-[4-[4-(4,4-difluoropiperidin-1-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049455
3-fluoro-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]pyrrolidine-3-carbonitrile
CID 137049650
8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
CID 137049411
2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049839
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 137049276
2-[5-methyl-4-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049791
8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-5,8-diazaspiro[3.5]nonane-5-carbaldehyde
CID 145287254
2-[5-methyl-4-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128020
2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049793
2-[5-methyl-4-[4-(1,1,1-trifluorobutan-2-ylidene)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049521

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049511) is 2-[4-(4,4-difluoroazepane-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-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCCC(F)(F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MOVNKHWZJCXDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2/c1-11-12(15(27)23-7-3-5-17(18,19)6-9-23)10-20-25(11)16-21-14(26)13-4-2-8-24(13)22-16/h2,4,8,10H,3,5-7,9H2,1H3,(H,21,22,26).
What are the key properties of 2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 376.37 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).