4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

C18H18FN7O2 — CID 137049296

IUPAC4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCCC1(C#N)CCN(C(=O)c2cnn(-c3nn4cc(F)cc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C18H18FN7O2/c1-2-18(11-20)3-5-24(6-4-18)16(28)12-8-21-26(9-12)17-22-15(27)14-7-13(19)10-25(14)23-17/h7-10H,2-6H2,1H3,(H,22,23,27)
InChIKeyZPMYIRPITCYZOS-UHFFFAOYSA-N
MW383.39 g/mol
LogP1.50
Rot. Bonds3

About 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (PubChem CID 137049296) has the molecular formula C18H18FN7O2 and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
PubChem CID137049296
Molecular FormulaC18H18FN7O2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCCC1(C#N)CCN(C(=O)c2cnn(-c3nn4cc(F)cc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C18H18FN7O2/c1-2-18(11-20)3-5-24(6-4-18)16(28)12-8-21-26(9-12)17-22-15(27)14-7-13(19)10-25(14)23-17/h7-10H,2-6H2,1H3,(H,22,23,27)
InChIKeyZPMYIRPITCYZOS-UHFFFAOYSA-N
XLogP1.50
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

CID 137049058
CID 137049058
4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049021
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
CID 137049065
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
2-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049067
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072
2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079
2-[4-(4-cyclopropyl-4-hydroxypiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049098

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (CID 137049296) is 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is CCC1(C#N)CCN(C(=O)c2cnn(-c3nn4cc(F)cc4c(=O)[nH]3)c2)CC1.
What is the InChIKey of 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The InChIKey is ZPMYIRPITCYZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O2/c1-2-18(11-20)3-5-24(6-4-18)16(28)12-8-21-26(9-12)17-22-15(27)14-7-13(19)10-25(14)23-17/h7-10H,2-6H2,1H3,(H,22,23,27).
What are the key properties of 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile has a molecular weight of 383.39 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 137049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).