2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C77H106F3N19O6S — CID 159288082

About 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 159288082) has the molecular formula C77H106F3N19O6S and a molecular weight of 1482.88 g/mol. Its IUPAC name is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 159288082
• Molecular Formula: C77H106F3N19O6S
• Molecular Weight: 1482.88 g/mol
• Exact Mass: 1481.82
• IUPAC Name: 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.[H]N=S(=C)(C)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1
• InChI: InChI=1S/C28H41N7O3.C26H36N6O2.C23H29F3N6OS/c1-19(18-38-4)31-27-29-16-25-23(14-24(35(25)32-27)20-8-10-22(36)11-9-20)21-15-30-34(17-21)28(2,3)26(37)33-12-6-5-7-13-33;1-18(17-34-2)29-26-28-16-24-22(15-23(32(24)30-26)19-6-8-21(33)9-7-19)20-10-11-27-25(14-20)31-12-4-3-5-13-31;1-14(11-23(24,25)26)30-22-29-13-20-18(16-6-9-21(28-12-16)34(2,3)27)10-19(32(20)31-22)15-4-7-17(33)8-5-15/h14-17,19-20,22,36H,5-13,18H2,1-4H3,(H,31,32);10-11,14-16,18-19,21,33H,3-9,12-13,17H2,1-2H3,(H,29,30);6,9-10,12-15,17,27,33H,2,4-5,7-8,11H2,1,3H3,(H,30,31)/t19-,20?,22?;18-,19?,21?;14-,15?,17?,34?/m000/s1
• InChIKey: KZTMGYSXJQCKJU-XQLBRDJNSA-N
• XLogP: 12.95
• TPSA: 296.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.88
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 159288082) is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.[H]N=S(=C)(C)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.

What is the InChIKey of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is KZTMGYSXJQCKJU-XQLBRDJNSA-N. The full InChI is InChI=1S/C28H41N7O3.C26H36N6O2.C23H29F3N6OS/c1-19(18-38-4)31-27-29-16-25-23(14-24(35(25)32-27)20-8-10-22(36)11-9-20)21-15-30-34(17-21)28(2,3)26(37)33-12-6-5-7-13-33;1-18(17-34-2)29-26-28-16-24-22(15-23(32(24)30-26)19-6-8-21(33)9-7-19)20-10-11-27-25(14-20)31-12-4-3-5-13-31;1-14(11-23(24,25)26)30-22-29-13-20-18(16-6-9-21(28-12-16)34(2,3)27)10-19(32(20)31-22)15-4-7-17(33)8-5-15/h14-17,19-20,22,36H,5-13,18H2,1-4H3,(H,31,32);10-11,14-16,18-19,21,33H,3-9,12-13,17H2,1-2H3,(H,29,30);6,9-10,12-15,17,27,33H,2,4-5,7-8,11H2,1,3H3,(H,30,31)/t19-,20?,22?;18-,19?,21?;14-,15?,17?,34?/m000/s1.

What are the key properties of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1482.88 g/mol, XLogP of 12.95, 21 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 159288082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).