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

C26H26F3N9O — CID 126499814

IUPAC2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESC=C(C)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1
InChIInChI=1S/C26H26F3N9O/c1-17(2)37-13-11-36(12-14-37)16-23(39)33-22-15-18(8-9-30-22)31-25-20-6-4-10-38(20)35-24(34-25)19-5-3-7-21(32-19)26(27,28)29/h3-10,15H,1,11-14,16H2,2H3,(H2,30,31,33,34,35,39)
InChIKeyWPIMXZHXBSBDNS-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.04
Rot. Bonds7

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

2-(4-prop-1-en-2-ylpiperazin-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 126499814) has the molecular formula C26H26F3N9O and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-(4-prop-1-en-2-ylpiperazin-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-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID126499814
Molecular FormulaC26H26F3N9O
Molecular Weight537.55 g/mol
Exact Mass537.22
IUPAC Name2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESC=C(C)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1
InChIInChI=1S/C26H26F3N9O/c1-17(2)37-13-11-36(12-14-37)16-23(39)33-22-15-18(8-9-30-22)31-25-20-6-4-10-38(20)35-24(34-25)19-5-3-7-21(32-19)26(27,28)29/h3-10,15H,1,11-14,16H2,2H3,(H2,30,31,33,34,35,39)
InChIKeyWPIMXZHXBSBDNS-UHFFFAOYSA-N
XLogP4.04
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-1-en-2-ylpiperazin-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-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 126499814) is 2-(4-prop-1-en-2-ylpiperazin-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-(4-prop-1-en-2-ylpiperazin-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-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is C=C(C)N1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccn2)CC1.
What is the InChIKey of 2-(4-prop-1-en-2-ylpiperazin-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 WPIMXZHXBSBDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N9O/c1-17(2)37-13-11-36(12-14-37)16-23(39)33-22-15-18(8-9-30-22)31-25-20-6-4-10-38(20)35-24(34-25)19-5-3-7-21(32-19)26(27,28)29/h3-10,15H,1,11-14,16H2,2H3,(H2,30,31,33,34,35,39).
What are the key properties of 2-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
2-(4-prop-1-en-2-ylpiperazin-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 537.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-1-en-2-ylpiperazin-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 126499814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).