2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

C23H22F3N9O — CID 126484397

IUPAC2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESO=C(CN1CCNCC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C23H22F3N9O/c24-23(25,26)18-5-1-3-16(30-18)21-32-22(17-4-2-10-35(17)33-21)29-15-6-7-28-19(13-15)31-20(36)14-34-11-8-27-9-12-34/h1-7,10,13,27H,8-9,11-12,14H2,(H2,28,29,31,32,33,36)
InChIKeyQAWGMOFGRZWAIO-UHFFFAOYSA-N
MW497.49 g/mol
LogP2.79
Rot. Bonds6

About 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide

2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 126484397) has the molecular formula C23H22F3N9O and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID126484397
Molecular FormulaC23H22F3N9O
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESO=C(CN1CCNCC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C23H22F3N9O/c24-23(25,26)18-5-1-3-16(30-18)21-32-22(17-4-2-10-35(17)33-21)29-15-6-7-28-19(13-15)31-20(36)14-34-11-8-27-9-12-34/h1-7,10,13,27H,8-9,11-12,14H2,(H2,28,29,31,32,33,36)
InChIKeyQAWGMOFGRZWAIO-UHFFFAOYSA-N
XLogP2.79
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 126484397) is 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is O=C(CN1CCNCC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is QAWGMOFGRZWAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O/c24-23(25,26)18-5-1-3-16(30-18)21-32-22(17-4-2-10-35(17)33-21)29-15-6-7-28-19(13-15)31-20(36)14-34-11-8-27-9-12-34/h1-7,10,13,27H,8-9,11-12,14H2,(H2,28,29,31,32,33,36).
What are the key properties of 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 497.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 126484397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).