4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C72H95F3N16O9S2 — CID 159962096

About 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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 159962096) has the molecular formula C72H95F3N16O9S2 and a molecular weight of 1449.78 g/mol. Its IUPAC name is 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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: 159962096
• Molecular Formula: C72H95F3N16O9S2
• Molecular Weight: 1449.78 g/mol
• Exact Mass: 1448.69
• IUPAC Name: 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: CCS(=O)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)cc(C3CCC(O)CC3)n2n1.C[C@H](Cc1ncc2c(-c3cncc(S(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F
• InChI: InChI=1S/C26H37N7O2.C23H27F3N4O3S.C23H31N5O4S/c1-18(17-35-3)29-26-28-16-24-22(14-23(33(24)30-26)19-4-7-21(34)8-5-19)20-6-9-25(27-15-20)32-12-10-31(2)11-13-32;1-14(10-23(24,25)26)7-22-28-13-21-19(16-8-18(12-27-11-16)34(2,32)33)9-20(30(21)29-22)15-3-5-17(31)6-4-15;1-4-33(30,31)19-9-17(11-24-12-19)20-10-21(16-5-7-18(29)8-6-16)28-22(20)13-25-23(27-28)26-15(2)14-32-3/h6,9,14-16,18-19,21,34H,4-5,7-8,10-13,17H2,1-3H3,(H,29,30);8-9,11-15,17,31H,3-7,10H2,1-2H3;9-13,15-16,18,29H,4-8,14H2,1-3H3,(H,26,27)/t18-,19?,21?;14-,15?,17?;15-,16?,18?/m010/s1
• InChIKey: ODLRUJVOEHAUHN-FBYLHBDBSA-N
• XLogP: 10.40
• TPSA: 307.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.78
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 159962096) is 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-3-pyridinyl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCS(=O)(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)c1.COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)cc(C3CCC(O)CC3)n2n1.C[C@H](Cc1ncc2c(-c3cncc(S(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F.

What is the InChIKey of 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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 ODLRUJVOEHAUHN-FBYLHBDBSA-N. The full InChI is InChI=1S/C26H37N7O2.C23H27F3N4O3S.C23H31N5O4S/c1-18(17-35-3)29-26-28-16-24-22(14-23(33(24)30-26)19-4-7-21(34)8-5-19)20-6-9-25(27-15-20)32-12-10-31(2)11-13-32;1-14(10-23(24,25)26)7-22-28-13-21-19(16-8-18(12-27-11-16)34(2,32)33)9-20(30(21)29-22)15-3-5-17(31)6-4-15;1-4-33(30,31)19-9-17(11-24-12-19)20-10-21(16-5-7-18(29)8-6-16)28-22(20)13-25-23(27-28)26-15(2)14-32-3/h6,9,14-16,18-19,21,34H,4-5,7-8,10-13,17H2,1-3H3,(H,29,30);8-9,11-15,17,31H,3-7,10H2,1-2H3;9-13,15-16,18,29H,4-8,14H2,1-3H3,(H,26,27)/t18-,19?,21?;14-,15?,17?;15-,16?,18?/m010/s1.

What are the key properties of 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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 1449.78 g/mol, XLogP of 10.40, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-1-methoxypropan-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(5-methylsulfonyl-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 159962096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).