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

C21H23F3N6O2 — CID 137049638

IUPAC2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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)N2C[C@H]3CCC[C@@H](C2)C3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H23F3N6O2/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/h3,6-7,9,13-15H,2,4-5,8,10-11H2,1H3,(H,26,27,31)/t13-,14+,15?
InChIKeyWYFFDCABSFQCJG-YIONKMFJSA-N
MW448.45 g/mol
LogP2.96
Rot. Bonds3

About 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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-[(1R,5S)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049638) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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-[(1R,5S)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049638
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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)N2C[C@H]3CCC[C@@H](C2)C3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H23F3N6O2/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/h3,6-7,9,13-15H,2,4-5,8,10-11H2,1H3,(H,26,27,31)/t13-,14+,15?
InChIKeyWYFFDCABSFQCJG-YIONKMFJSA-N
XLogP2.96
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[4-(5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049336
2-[4-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049631
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
2-[4-(3-fluoro-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049641
2-[4-[3-ethyl-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128160
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
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-[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-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
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-[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
2-[5-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049812

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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-[(1R,5S)-9-(2,2,2-trifluoroethyl)-3-azabicyclo[3.3.1]nonane-3-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049638) is 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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)N2C[C@H]3CCC[C@@H](C2)C3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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 WYFFDCABSFQCJG-YIONKMFJSA-N. The full InChI is InChI=1S/C21H23F3N6O2/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/h3,6-7,9,13-15H,2,4-5,8,10-11H2,1H3,(H,26,27,31)/t13-,14+,15?.
What are the key properties of 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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 448.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[(1R,5S)-9-(2,2,2-trifluoroethyl)-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 137049638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).