2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H23F3N6O3 — CID 137049704

IUPAC2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(O)(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIInChI=1S/C20H23F3N6O3/c1-3-19(32,20(21,22)23)13-6-9-27(10-7-13)17(31)14-11-24-29(12(14)2)18-25-16(30)15-5-4-8-28(15)26-18/h4-5,8,11,13,32H,3,6-7,9-10H2,1-2H3,(H,25,26,30)
InChIKeyMFFFQNABZRGATB-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.07
Rot. Bonds4

About 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049704) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049704
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(O)(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIInChI=1S/C20H23F3N6O3/c1-3-19(32,20(21,22)23)13-6-9-27(10-7-13)17(31)14-11-24-29(12(14)2)18-25-16(30)15-5-4-8-28(15)26-18/h4-5,8,11,13,32H,3,6-7,9-10H2,1-2H3,(H,25,26,30)
InChIKeyMFFFQNABZRGATB-UHFFFAOYSA-N
XLogP2.07
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049704) is 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-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-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(O)(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F.
What is the InChIKey of 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MFFFQNABZRGATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-3-19(32,20(21,22)23)13-6-9-27(10-7-13)17(31)14-11-24-29(12(14)2)18-25-16(30)15-5-4-8-28(15)26-18/h4-5,8,11,13,32H,3,6-7,9-10H2,1-2H3,(H,25,26,30).
What are the key properties of 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 452.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).