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

C20H22F4N6O2 — CID 137049617

IUPAC2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(CCF)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H22F4N6O2/c1-12-14(11-25-30(12)19-26-17(31)16-3-2-8-29(16)27-19)18(32)28-9-5-13(6-10-28)15(4-7-21)20(22,23)24/h2-3,8,11,13,15H,4-7,9-10H2,1H3,(H,26,27,31)
InChIKeyYZBWAALXHGODLP-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.91
Rot. Bonds5

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

2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049617) has the molecular formula C20H22F4N6O2 and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-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-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049617
Molecular FormulaC20H22F4N6O2
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(CCF)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H22F4N6O2/c1-12-14(11-25-30(12)19-26-17(31)16-3-2-8-29(16)27-19)18(32)28-9-5-13(6-10-28)15(4-7-21)20(22,23)24/h2-3,8,11,13,15H,4-7,9-10H2,1H3,(H,26,27,31)
InChIKeyYZBWAALXHGODLP-UHFFFAOYSA-N
XLogP2.91
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-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-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049617) is 2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-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-(1,1,1,4-tetrafluorobutan-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-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(C(CCF)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YZBWAALXHGODLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O2/c1-12-14(11-25-30(12)19-26-17(31)16-3-2-8-29(16)27-19)18(32)28-9-5-13(6-10-28)15(4-7-21)20(22,23)24/h2-3,8,11,13,15H,4-7,9-10H2,1H3,(H,26,27,31).
What are the key properties of 2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 454.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(1,1,1,4-tetrafluorobutan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).