4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C81H109F6N17O6S — CID 157097689

About 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 157097689) has the molecular formula C81H109F6N17O6S and a molecular weight of 1562.93 g/mol. Its IUPAC name is 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 157097689
• Molecular Formula: C81H109F6N17O6S
• Molecular Weight: 1562.93 g/mol
• Exact Mass: 1561.84
• IUPAC Name: 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCOC(C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@H](Cc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.[H]N=S(=C)(C)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)cn1
• InChI: InChI=1S/C29H42N6O3.C28H37F3N6O2.C24H30F3N5OS/c1-19(18-37-5)32-28-31-16-25-23(15-24(35(25)33-28)20-6-8-22(36)9-7-20)21-10-11-30-27(14-21)34-12-13-38-26(17-34)29(2,3)4;1-18(28(29,30)31)13-25-32-16-24-22(14-23(37(24)34-25)19-7-9-21(38)10-8-19)20-15-33-36(17-20)27(2,3)26(39)35-11-5-4-6-12-35;1-15(12-24(25,26)27)10-22-29-14-21-19(17-6-9-23(30-13-17)34(2,3)28)11-20(32(21)31-22)16-4-7-18(33)8-5-16/h10-11,14-16,19-20,22,26,36H,6-9,12-13,17-18H2,1-5H3,(H,32,33);14-19,21,38H,4-13H2,1-3H3;6,9,11,13-16,18,28,33H,2,4-5,7-8,10,12H2,1,3H3/t19-,20?,22?,26?;18-,19?,21?;15-,16?,18?,34?/m011/s1
• InChIKey: AFJZJZNYTPQSFQ-SUNNDPFBSA-N
• XLogP: 14.89
• TPSA: 272.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.93
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 157097689) is 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCOC(C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@H](Cc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1)C(F)(F)F.[H]N=S(=C)(C)c1ccc(-c2cc(C3CCC(O)CC3)n3nc(C[C@@H](C)CC(F)(F)F)ncc23)cn1.

What is the InChIKey of 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is AFJZJZNYTPQSFQ-SUNNDPFBSA-N. The full InChI is InChI=1S/C29H42N6O3.C28H37F3N6O2.C24H30F3N5OS/c1-19(18-37-5)32-28-31-16-25-23(15-24(35(25)33-28)20-6-8-22(36)9-7-20)21-10-11-30-27(14-21)34-12-13-38-26(17-34)29(2,3)4;1-18(28(29,30)31)13-25-32-16-24-22(14-23(37(24)34-25)19-7-9-21(38)10-8-19)20-15-33-36(17-20)27(2,3)26(39)35-11-5-4-6-12-35;1-15(12-24(25,26)27)10-22-29-14-21-19(17-6-9-23(30-13-17)34(2,3)28)11-20(32(21)31-22)16-4-7-18(33)8-5-16/h10-11,14-16,19-20,22,26,36H,6-9,12-13,17-18H2,1-5H3,(H,32,33);14-19,21,38H,4-13H2,1-3H3;6,9,11,13-16,18,28,33H,2,4-5,7-8,10,12H2,1,3H3/t19-,20?,22?,26?;18-,19?,21?;15-,16?,18?,34?/m011/s1.

What are the key properties of 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1562.93 g/mol, XLogP of 14.89, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(2-tert-butylmorpholin-4-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]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-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 157097689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).