6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

C143H139Cl6N31O13 — CID 158935610

About 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 158935610) has the molecular formula C143H139Cl6N31O13 and a molecular weight of 2712.61 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 158935610
• Molecular Formula: C143H139Cl6N31O13
• Molecular Weight: 2712.61 g/mol
• Exact Mass: 2707.93
• IUPAC Name: 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)CC1.CC1CN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.CCN(C(C)=O)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.COC(=O)N(C)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1cnc(N2CCCC2)nc1.[H]/N=C/N(C(=O)c1cc(-c2ccc(Cl)cc2)c[nH]1)c1ccc(OCC(OC(=O)[C@@H](C)C(C)C)C2CC2)c(OC)c1
• InChI: InChI=1S/C30H34ClN3O5.C25H25ClN6O2.C24H23ClN6O3.C23H22ClN5O.C21H18ClN5O.C20H17ClN6O/c1-18(2)19(3)30(36)39-28(21-5-6-21)16-38-26-12-11-24(14-27(26)37-4)34(17-32)29(35)25-13-22(15-33-25)20-7-9-23(31)10-8-20;1-3-30(17(2)33)22-10-11-29(15-22)24-9-8-21(13-27-24)31-16-28-32-14-19(12-23(32)25(31)34)18-4-6-20(26)7-5-18;1-28(24(33)34-2)20-9-10-29(14-20)22-8-7-19(12-26-22)30-15-27-31-13-17(11-21(31)23(30)32)16-3-5-18(25)6-4-16;1-16-8-10-27(11-9-16)22-7-6-20(13-25-22)28-15-26-29-14-18(12-21(29)23(28)30)17-2-4-19(24)5-3-17;1-14-10-25(11-14)20-7-6-18(9-23-20)26-13-24-27-12-16(8-19(27)21(26)28)15-2-4-17(22)5-3-15;21-16-5-3-14(4-6-16)15-9-18-19(28)26(13-24-27(18)12-15)17-10-22-20(23-11-17)25-7-1-2-8-25/h7-15,17-19,21,28,32-33H,5-6,16H2,1-4H3;4-9,12-14,16,22H,3,10-11,15H2,1-2H3;3-8,11-13,15,20H,9-10,14H2,1-2H3;2-7,12-16H,8-11H2,1H3;2-9,12-14H,10-11H2,1H3;3-6,9-13H,1-2,7-8H2/b32-17+;;;;;/t19-,28?;;;;;/m0...../s1
• InChIKey: JJPMGEZHNKPYHW-GKSYMIQVSA-N
• XLogP: 25.00
• TPSA: 444.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2712.61
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 158935610) is 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is CC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)CC1.CC1CN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.CCN(C(C)=O)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.COC(=O)N(C)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1cnc(N2CCCC2)nc1.[H]/N=C/N(C(=O)c1cc(-c2ccc(Cl)cc2)c[nH]1)c1ccc(OCC(OC(=O)[C@@H](C)C(C)C)C2CC2)c(OC)c1.

What is the InChIKey of 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is JJPMGEZHNKPYHW-GKSYMIQVSA-N. The full InChI is InChI=1S/C30H34ClN3O5.C25H25ClN6O2.C24H23ClN6O3.C23H22ClN5O.C21H18ClN5O.C20H17ClN6O/c1-18(2)19(3)30(36)39-28(21-5-6-21)16-38-26-12-11-24(14-27(26)37-4)34(17-32)29(35)25-13-22(15-33-25)20-7-9-23(31)10-8-20;1-3-30(17(2)33)22-10-11-29(15-22)24-9-8-21(13-27-24)31-16-28-32-14-19(12-23(32)25(31)34)18-4-6-20(26)7-5-18;1-28(24(33)34-2)20-9-10-29(14-20)22-8-7-19(12-26-22)30-15-27-31-13-17(11-21(31)23(30)32)16-3-5-18(25)6-4-16;1-16-8-10-27(11-9-16)22-7-6-20(13-25-22)28-15-26-29-14-18(12-21(29)23(28)30)17-2-4-19(24)5-3-17;1-14-10-25(11-14)20-7-6-18(9-23-20)26-13-24-27-12-16(8-19(27)21(26)28)15-2-4-17(22)5-3-15;21-16-5-3-14(4-6-16)15-9-18-19(28)26(13-24-27(18)12-15)17-10-22-20(23-11-17)25-7-1-2-8-25/h7-15,17-19,21,28,32-33H,5-6,16H2,1-4H3;4-9,12-14,16,22H,3,10-11,15H2,1-2H3;3-8,11-13,15,20H,9-10,14H2,1-2H3;2-7,12-16H,8-11H2,1H3;2-9,12-14H,10-11H2,1H3;3-6,9-13H,1-2,7-8H2/b32-17+;;;;;/t19-,28?;;;;;/m0...../s1.

What are the key properties of 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?

6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 2712.61 g/mol, XLogP of 25.00, 30 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-[6-(3-methylazetidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide;[2-[4-[[4-(4-chlorophenyl)-1H-pyrrole-2-carbonyl]-methanimidoylamino]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate;6-(4-chlorophenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 158935610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).