(1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol

C135H140F5N45O5 — CID 159904192

About (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol

(1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (PubChem CID 159904192) has the molecular formula C135H140F5N45O5 and a molecular weight of 2567.90 g/mol. Its IUPAC name is (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

• Compound Name: (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• PubChem CID: 159904192
• Molecular Formula: C135H140F5N45O5
• Molecular Weight: 2567.90 g/mol
• Exact Mass: 2566.20
• IUPAC Name: (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• SMILES: CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.C[C@@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)C[C@H]2CO)nc1.C[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)C[C@H]2CO)nc1.Cc1nn(C)cc1-c1cc2c(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)ncnn2c1.Cc1nn(C)cc1-c1cc2c(N3CCN(c4ncc([C@](C)(O)c5ccc(F)cc5)cn4)CC3)ncnn2c1
• InChI: InChI=1S/5C27H28FN9O/c2*1-18-23(16-34(3)33-18)19-12-24-25(31-17-32-37(24)15-19)35-8-10-36(11-9-35)26-29-13-21(14-30-26)27(2,38)20-4-6-22(28)7-5-20;2*1-18(19-3-5-23(28)6-4-19)21-10-29-27(30-11-21)36-8-7-35(15-24(36)16-38)26-25-9-20(14-37(25)33-17-31-26)22-12-32-34(2)13-22;1-3-36-16-20(13-32-36)19-12-24-25(31-18-33-37(24)17-19)34-8-10-35(11-9-34)26-29-14-22(15-30-26)27(2,38)21-4-6-23(28)7-5-21/h2*4-7,12-17,38H,8-11H2,1-3H3;2*3-6,9-14,17-18,24,38H,7-8,15-16H2,1-2H3;4-7,12-18,38H,3,8-11H2,1-2H3/t2*27-;18-,24+;18-,24-;27-/m10100/s1
• InChIKey: NWITUEHMYJHUTF-ZPZHLCNXSA-N
• XLogP: 14.82
• TPSA: 502.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 50
• Rotatable Bonds: 28
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2567.90
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The IUPAC name of (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (CID 159904192) is (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

What is the SMILES notation for (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The canonical SMILES for (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.C[C@@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)C[C@H]2CO)nc1.C[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)C[C@H]2CO)nc1.Cc1nn(C)cc1-c1cc2c(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)ncnn2c1.Cc1nn(C)cc1-c1cc2c(N3CCN(c4ncc([C@](C)(O)c5ccc(F)cc5)cn4)CC3)ncnn2c1.

What is the InChIKey of (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The InChIKey is NWITUEHMYJHUTF-ZPZHLCNXSA-N. The full InChI is InChI=1S/5C27H28FN9O/c2*1-18-23(16-34(3)33-18)19-12-24-25(31-17-32-37(24)15-19)35-8-10-36(11-9-35)26-29-13-21(14-30-26)27(2,38)20-4-6-22(28)7-5-20;2*1-18(19-3-5-23(28)6-4-19)21-10-29-27(30-11-21)36-8-7-35(15-24(36)16-38)26-25-9-20(14-37(25)33-17-31-26)22-12-32-34(2)13-22;1-3-36-16-20(13-32-36)19-12-24-25(31-18-33-37(24)17-19)34-8-10-35(11-9-34)26-29-14-22(15-30-26)27(2,38)21-4-6-23(28)7-5-21/h2*4-7,12-17,38H,8-11H2,1-3H3;2*3-6,9-14,17-18,24,38H,7-8,15-16H2,1-2H3;4-7,12-18,38H,3,8-11H2,1-2H3/t2*27-;18-,24+;18-,24-;27-/m10100/s1.

What are the key properties of (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

(1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol has a molecular weight of 2567.90 g/mol, XLogP of 14.82, 28 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;[(2S)-1-[5-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol;[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 159904192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).