2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H21F3N6O2 — CID 137049635

IUPAC2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CCCC(C2)C3=CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H21F3N6O2/c1-12-16(9-25-30(12)20-26-18(31)17-6-3-7-29(17)27-20)19(32)28-10-13-4-2-5-14(11-28)15(13)8-21(22,23)24/h3,6-9,13-14H,2,4-5,10-11H2,1H3,(H,26,27,31)
InChIKeySHYISLLFRSSJFM-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.88
Rot. Bonds2

About 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049635) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049635
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CCCC(C2)C3=CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H21F3N6O2/c1-12-16(9-25-30(12)20-26-18(31)17-6-3-7-29(17)27-20)19(32)28-10-13-4-2-5-14(11-28)15(13)8-21(22,23)24/h3,6-9,13-14H,2,4-5,10-11H2,1H3,(H,26,27,31)
InChIKeySHYISLLFRSSJFM-UHFFFAOYSA-N
XLogP2.88
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
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
2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049101

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049635) is 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CC3CCCC(C2)C3=CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SHYISLLFRSSJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12-16(9-25-30(12)20-26-18(31)17-6-3-7-29(17)27-20)19(32)28-10-13-4-2-5-14(11-28)15(13)8-21(22,23)24/h3,6-9,13-14H,2,4-5,10-11H2,1H3,(H,26,27,31).
What are the key properties of 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 446.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).