4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C137H130F6N40O8S — CID 158376087

About 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 158376087) has the molecular formula C137H130F6N40O8S and a molecular weight of 2610.87 g/mol. Its IUPAC name is 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 158376087
• Molecular Formula: C137H130F6N40O8S
• Molecular Weight: 2610.87 g/mol
• Exact Mass: 2609.06
• IUPAC Name: 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
• SMILES: CN(C)C(=O)c1ccc(-c2cc3c(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)ncnn3c2)cc1.COc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cc1.COc1cccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)c1.Cn1cc(-c2cc3c(N4CCN(c5ncc(S(=O)(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.O[C@@](c1ccc(F)cc1)(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)C(F)F
• InChI: InChI=1S/C30H30N8O.2C29H28FN7O2.C25H22F3N9O.C24H22FN9O2S/c1-35(2)29(39)25-10-8-24(9-11-25)26-17-27-28(33-21-34-38(27)20-26)36-12-14-37(15-13-36)30-31-18-23(19-32-30)16-22-6-4-3-5-7-22;1-29(38,22-5-7-24(30)8-6-22)23-16-31-28(32-17-23)36-13-11-35(12-14-36)27-26-15-21(18-37(26)34-19-33-27)20-3-9-25(39-2)10-4-20;1-29(38,22-6-8-24(30)9-7-22)23-16-31-28(32-17-23)36-12-10-35(11-13-36)27-26-15-21(18-37(26)34-19-33-27)20-4-3-5-25(14-20)39-2;26-20-3-1-18(2-4-20)25(38,23(27)28)19-12-29-24(30-13-19)36-7-5-35(6-8-36)22-21-9-16(17-10-32-33-11-17)14-37(21)34-15-31-22;1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)37(35,36)20-4-2-19(25)3-5-20/h3-11,17-21H,12-16H2,1-2H3;3-10,15-19,38H,11-14H2,1-2H3;3-9,14-19,38H,10-13H2,1-2H3;1-4,9-15,23,38H,5-8H2,(H,32,33);2-5,10-16H,6-9H2,1H3/t;2*29-;25-;/m.000./s1
• InChIKey: GVFCVUHDBGTFEG-ATYJTLFISA-N
• XLogP: 16.73
• TPSA: 492.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 46
• Rotatable Bonds: 29
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2610.87
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 158376087) is 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is CN(C)C(=O)c1ccc(-c2cc3c(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)ncnn3c2)cc1.COc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cc1.COc1cccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)c1.Cn1cc(-c2cc3c(N4CCN(c5ncc(S(=O)(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.O[C@@](c1ccc(F)cc1)(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)C(F)F.

What is the InChIKey of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is GVFCVUHDBGTFEG-ATYJTLFISA-N. The full InChI is InChI=1S/C30H30N8O.2C29H28FN7O2.C25H22F3N9O.C24H22FN9O2S/c1-35(2)29(39)25-10-8-24(9-11-25)26-17-27-28(33-21-34-38(27)20-26)36-12-14-37(15-13-36)30-31-18-23(19-32-30)16-22-6-4-3-5-7-22;1-29(38,22-5-7-24(30)8-6-22)23-16-31-28(32-17-23)36-13-11-35(12-14-36)27-26-15-21(18-37(26)34-19-33-27)20-3-9-25(39-2)10-4-20;1-29(38,22-6-8-24(30)9-7-22)23-16-31-28(32-17-23)36-12-10-35(11-13-36)27-26-15-21(18-37(26)34-19-33-27)20-4-3-5-25(14-20)39-2;26-20-3-1-18(2-4-20)25(38,23(27)28)19-12-29-24(30-13-19)36-7-5-35(6-8-36)22-21-9-16(17-10-32-33-11-17)14-37(21)34-15-31-22;1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)37(35,36)20-4-2-19(25)3-5-20/h3-11,17-21H,12-16H2,1-2H3;3-10,15-19,38H,11-14H2,1-2H3;3-9,14-19,38H,10-13H2,1-2H3;1-4,9-15,23,38H,5-8H2,(H,32,33);2-5,10-16H,6-9H2,1H3/t;2*29-;25-;/m.000./s1.

What are the key properties of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 2610.87 g/mol, XLogP of 16.73, 29 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N,N-dimethylbenzamide;(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-(4-fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 158376087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).