4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine

C44H54F6N14O3 — CID 164979185

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
SMILESCN1CCNCC1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCN(C)CC3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1
InChIInChI=1S/C22H26F3N7O.C17H16F3N5O2.C5H12N2/c1-13(15-8-17(22(23,24)25)11-18(26)9-15)27-20-19-10-16(12-32(19)29-14(2)28-20)21(33)31-6-4-30(3)5-7-31;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;1-7-4-2-6-3-5-7/h8-13H,4-7,26H2,1-3H3,(H,27,28,29);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);6H,2-5H2,1H3/t13-;8-;/m11./s1
InChIKeyFFNLKPVMAXJSEM-HRZNLOCRSA-N
MW941.00 g/mol
LogP6.23
Rot. Bonds8

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine (PubChem CID 164979185) has the molecular formula C44H54F6N14O3 and a molecular weight of 941.00 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
PubChem CID164979185
Molecular FormulaC44H54F6N14O3
Molecular Weight941.00 g/mol
Exact Mass940.44
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
SMILESCN1CCNCC1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCN(C)CC3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1
InChIInChI=1S/C22H26F3N7O.C17H16F3N5O2.C5H12N2/c1-13(15-8-17(22(23,24)25)11-18(26)9-15)27-20-19-10-16(12-32(19)29-14(2)28-20)21(33)31-6-4-30(3)5-7-31;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;1-7-4-2-6-3-5-7/h8-13H,4-7,26H2,1-3H3,(H,27,28,29);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);6H,2-5H2,1H3/t13-;8-;/m11./s1
InChIKeyFFNLKPVMAXJSEM-HRZNLOCRSA-N
XLogP6.23
TPSA212.60 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.00
LogP ≤ 56.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine with MolForge

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Related Compounds

4-(1-benzyl-1H-indazol-5-ylamino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 16730263
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013236
5-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013267
4-[4-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013269
4-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013433
4-[3-[4-Carboxy-2-fluoro-5-(triazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169551034
US11407738, Cmpd No. 512
CID 126623767
US10336761, Example 185
CID 135262329
US9737542, Example 111
CID 118008639
4-((1-(3-fluorobenzyl)-1H-indazol-5-yl)amino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 21966494
4-Amino-5-[4-[[6-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 57758307

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine (CID 164979185) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine is CN1CCNCC1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N3CCN(C)CC3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)O)cn2n1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?
The InChIKey is FFNLKPVMAXJSEM-HRZNLOCRSA-N. The full InChI is InChI=1S/C22H26F3N7O.C17H16F3N5O2.C5H12N2/c1-13(15-8-17(22(23,24)25)11-18(26)9-15)27-20-19-10-16(12-32(19)29-14(2)28-20)21(33)31-6-4-30(3)5-7-31;1-8(10-3-12(17(18,19)20)6-13(21)4-10)22-15-14-5-11(16(26)27)7-25(14)24-9(2)23-15;1-7-4-2-6-3-5-7/h8-13H,4-7,26H2,1-3H3,(H,27,28,29);3-8H,21H2,1-2H3,(H,26,27)(H,22,23,24);6H,2-5H2,1H3/t13-;8-;/m11./s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine has a molecular weight of 941.00 g/mol, XLogP of 6.23, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine is sourced from PubChem (CID 164979185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).