4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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

C77H96F7N19O5S — CID 159564456

About 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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 (PubChem CID 159564456) has the molecular formula C77H96F7N19O5S and a molecular weight of 1532.80 g/mol. Its IUPAC name is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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.

Molecular Properties

• Compound Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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
• PubChem CID: 159564456
• Molecular Formula: C77H96F7N19O5S
• Molecular Weight: 1532.80 g/mol
• Exact Mass: 1531.75
• IUPAC Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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
• SMILES: CC(Cc1ccc(F)cc1)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1.C[C@H](Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.[H]N=S(=C)(C)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1
• InChI: InChI=1S/C28H33FN6O.C26H34F3N7O3.C23H29F3N6OS/c1-18(13-19-5-9-22(29)10-6-19)32-28-30-16-27-25(21-15-31-34(17-21)23-3-2-4-23)14-26(35(27)33-28)20-7-11-24(36)12-8-20;1-16(26(27,28)29)32-24-30-14-22-20(12-21(36(22)33-24)17-4-6-19(37)7-5-17)18-13-31-35(15-18)25(2,3)23(38)34-8-10-39-11-9-34;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/h5-6,9-10,14-18,20,23-24,36H,2-4,7-8,11-13H2,1H3,(H,32,33);12-17,19,37H,4-11H2,1-3H3,(H,32,33);6,9-10,12-15,17,27,33H,2,4-5,7-8,11H2,1,3H3,(H,30,31)/t;16-,17?,19?;14-,15?,17?,34?/m.00/s1
• InChIKey: MHAIARRGDZJEFC-LBGJWWTGSA-N
• XLogP: 13.99
• TPSA: 289.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1532.80
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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?

The IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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 (CID 159564456) is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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.

What is the SMILES notation for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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?

The canonical SMILES for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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 is CC(Cc1ccc(F)cc1)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1.C[C@H](Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.[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 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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?

The InChIKey is MHAIARRGDZJEFC-LBGJWWTGSA-N. The full InChI is InChI=1S/C28H33FN6O.C26H34F3N7O3.C23H29F3N6OS/c1-18(13-19-5-9-22(29)10-6-19)32-28-30-16-27-25(21-15-31-34(17-21)23-3-2-4-23)14-26(35(27)33-28)20-7-11-24(36)12-8-20;1-16(26(27,28)29)32-24-30-14-22-20(12-21(36(22)33-24)17-4-6-19(37)7-5-17)18-13-31-35(15-18)25(2,3)23(38)34-8-10-39-11-9-34;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/h5-6,9-10,14-18,20,23-24,36H,2-4,7-8,11-13H2,1H3,(H,32,33);12-17,19,37H,4-11H2,1-3H3,(H,32,33);6,9-10,12-15,17,27,33H,2,4-5,7-8,11H2,1,3H3,(H,30,31)/t;16-,17?,19?;14-,15?,17?,34?/m.00/s1.

What are the key properties of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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 has a molecular weight of 1532.80 g/mol, XLogP of 13.99, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(4-fluorophenyl)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-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 is sourced from PubChem (CID 159564456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).