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

C22H24F3N7O3 — CID 137049700

IUPAC2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(=O)N3CCCC3)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H24F3N7O3/c1-14-15(13-26-32(14)20-27-17(33)16-5-4-10-31(16)28-20)18(34)29-11-6-21(7-12-29,22(23,24)25)19(35)30-8-2-3-9-30/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,27,28,33)
InChIKeyODDXXAUPTJWIPY-UHFFFAOYSA-N
MW491.47 g/mol
LogP1.92
Rot. Bonds3

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

2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049700) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)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-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049700
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(=O)N3CCCC3)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H24F3N7O3/c1-14-15(13-26-32(14)20-27-17(33)16-5-4-10-31(16)28-20)18(34)29-11-6-21(7-12-29,22(23,24)25)19(35)30-8-2-3-9-30/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,27,28,33)
InChIKeyODDXXAUPTJWIPY-UHFFFAOYSA-N
XLogP1.92
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)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-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049700) is 2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)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-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)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-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(C(=O)N3CCCC3)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ODDXXAUPTJWIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-14-15(13-26-32(14)20-27-17(33)16-5-4-10-31(16)28-20)18(34)29-11-6-21(7-12-29,22(23,24)25)19(35)30-8-2-3-9-30/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,27,28,33).
What are the key properties of 2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 491.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(pyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).