N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine

C40H39F6N11O — CID 145236222

IUPACN-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine
SMILESCC/C=C(/N=C(\C)c1ccc[nH]1)c1cccc(C(F)(F)F)n1.Cc1cc2c(Nc3ccnc(NC(=O)CN4CCCC4)c3)nc(-c3cccc(C(F)(F)F)n3)nn2c1
InChIInChI=1S/C24H23F3N8O.C16H16F3N3/c1-15-11-18-23(29-16-7-8-28-20(12-16)31-21(36)14-34-9-2-3-10-34)32-22(33-35(18)13-15)17-5-4-6-19(30-17)24(25,26)27;1-3-6-13(21-11(2)12-8-5-10-20-12)14-7-4-9-15(22-14)16(17,18)19/h4-8,11-13H,2-3,9-10,14H2,1H3,(H2,28,29,31,32,33,36);4-10,20H,3H2,1-2H3/b;13-6+,21-11+
InChIKeyKLXUMXQUYQHBCL-JTPUDHBXSA-N
MW803.82 g/mol
LogP8.98
Rot. Bonds10

About N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine

N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine (PubChem CID 145236222) has the molecular formula C40H39F6N11O and a molecular weight of 803.82 g/mol. Its IUPAC name is N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine
PubChem CID145236222
Molecular FormulaC40H39F6N11O
Molecular Weight803.82 g/mol
Exact Mass803.32
IUPAC NameN-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine
SMILESCC/C=C(/N=C(\C)c1ccc[nH]1)c1cccc(C(F)(F)F)n1.Cc1cc2c(Nc3ccnc(NC(=O)CN4CCCC4)c3)nc(-c3cccc(C(F)(F)F)n3)nn2c1
InChIInChI=1S/C24H23F3N8O.C16H16F3N3/c1-15-11-18-23(29-16-7-8-28-20(12-16)31-21(36)14-34-9-2-3-10-34)32-22(33-35(18)13-15)17-5-4-6-19(30-17)24(25,26)27;1-3-6-13(21-11(2)12-8-5-10-20-12)14-7-4-9-15(22-14)16(17,18)19/h4-8,11-13H,2-3,9-10,14H2,1H3,(H2,28,29,31,32,33,36);4-10,20H,3H2,1-2H3/b;13-6+,21-11+
InChIKeyKLXUMXQUYQHBCL-JTPUDHBXSA-N
XLogP8.98
TPSA141.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.82
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine with MolForge

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Related Compounds

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CID 66802145
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
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(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 24785273
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
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CID 118578642
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
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N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine?
The IUPAC name of N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine (CID 145236222) is N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine.
What is the SMILES notation for N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine?
The canonical SMILES for N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine is CC/C=C(/N=C(\C)c1ccc[nH]1)c1cccc(C(F)(F)F)n1.Cc1cc2c(Nc3ccnc(NC(=O)CN4CCCC4)c3)nc(-c3cccc(C(F)(F)F)n3)nn2c1.
What is the InChIKey of N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine?
The InChIKey is KLXUMXQUYQHBCL-JTPUDHBXSA-N. The full InChI is InChI=1S/C24H23F3N8O.C16H16F3N3/c1-15-11-18-23(29-16-7-8-28-20(12-16)31-21(36)14-34-9-2-3-10-34)32-22(33-35(18)13-15)17-5-4-6-19(30-17)24(25,26)27;1-3-6-13(21-11(2)12-8-5-10-20-12)14-7-4-9-15(22-14)16(17,18)19/h4-8,11-13H,2-3,9-10,14H2,1H3,(H2,28,29,31,32,33,36);4-10,20H,3H2,1-2H3/b;13-6+,21-11+.
What are the key properties of N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine?
N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine has a molecular weight of 803.82 g/mol, XLogP of 8.98, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;1-(1H-pyrrol-2-yl)-N-[(E)-1-[6-(trifluoromethyl)-2-pyridinyl]but-1-enyl]ethanimine is sourced from PubChem (CID 145236222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).