4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide

C70H94F6N18O5 — CID 157449389

About 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide

4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide (PubChem CID 157449389) has the molecular formula C70H94F6N18O5 and a molecular weight of 1381.63 g/mol. Its IUPAC name is 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide
• PubChem CID: 157449389
• Molecular Formula: C70H94F6N18O5
• Molecular Weight: 1381.63 g/mol
• Exact Mass: 1380.76
• IUPAC Name: 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.COCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC(C)(C)C)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C24H29F3N6O.C24H36N6O2.C22H29F3N6O2/c1-14-4-6-16(7-5-14)20-10-18(17-8-9-19(29-12-17)22(34)28-3)21-13-30-23(32-33(20)21)31-15(2)11-24(25,26)27;1-16(14-32-5)27-23-25-12-22-20(18-11-26-29(13-18)15-24(2,3)4)10-21(30(22)28-23)17-6-8-19(31)9-7-17;1-14(10-22(23,24)25)28-21-26-12-20-18(16-11-27-30(13-16)7-8-33-2)9-19(31(20)29-21)15-3-5-17(32)6-4-15/h8-10,12-16H,4-7,11H2,1-3H3,(H,28,34)(H,31,32);10-13,16-17,19,31H,6-9,14-15H2,1-5H3,(H,27,28);9,11-15,17,32H,3-8,10H2,1-2H3,(H,28,29)/t14?,15-,16?;16-,17?,19?;14-,15?,17?/m000/s1
• InChIKey: BSPUIFCIMOZHID-SYASMIBVSA-N
• XLogP: 13.31
• TPSA: 263.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1381.63
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide (CID 157449389) is 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.COCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.COC[C@H](C)Nc1ncc2c(-c3cnn(CC(C)(C)C)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide?

The InChIKey is BSPUIFCIMOZHID-SYASMIBVSA-N. The full InChI is InChI=1S/C24H29F3N6O.C24H36N6O2.C22H29F3N6O2/c1-14-4-6-16(7-5-14)20-10-18(17-8-9-19(29-12-17)22(34)28-3)21-13-30-23(32-33(20)21)31-15(2)11-24(25,26)27;1-16(14-32-5)27-23-25-12-22-20(18-11-26-29(13-18)15-24(2,3)4)10-21(30(22)28-23)17-6-8-19(31)9-7-17;1-14(10-22(23,24)25)28-21-26-12-20-18(16-11-27-30(13-16)7-8-33-2)9-19(31(20)29-21)15-3-5-17(32)6-4-15/h8-10,12-16H,4-7,11H2,1-3H3,(H,28,34)(H,31,32);10-13,16-17,19,31H,6-9,14-15H2,1-5H3,(H,27,28);9,11-15,17,32H,3-8,10H2,1-2H3,(H,28,29)/t14?,15-,16?;16-,17?,19?;14-,15?,17?/m000/s1.

What are the key properties of 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide?

4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide has a molecular weight of 1381.63 g/mol, XLogP of 13.31, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 157449389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).