4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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

C68H86F7N15O10S2 — CID 161371041

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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 161371041) has the molecular formula C68H86F7N15O10S2 and a molecular weight of 1470.65 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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: 161371041
• Molecular Formula: C68H86F7N15O10S2
• Molecular Weight: 1470.65 g/mol
• Exact Mass: 1469.60
• IUPAC Name: 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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(F)F)ncc23)c1.COCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1.C[C@H](Cc1ncc2c(-c3cncc(S(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F
• InChI: InChI=1S/C23H27F3N4O3S.C23H29F2N5O4S.C22H30F2N6O3/c1-14(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;1-3-35(32,33)18-8-16(10-26-11-18)19-9-20(15-4-6-17(31)7-5-15)30-21(19)12-27-23(29-30)28-14(2)13-34-22(24)25;1-14(13-33-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-32-2)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h8-9,11-15,17,31H,3-7,10H2,1-2H3;8-12,14-15,17,22,31H,3-7,13H2,1-2H3,(H,28,29);9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t3*14-,15?,17?/m100/s1
• InChIKey: VQLPHWNNCRZGMY-VXQLKILPSA-N
• XLogP: 11.28
• TPSA: 314.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.65
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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 161371041) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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(F)F)ncc23)c1.COCCn1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1.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-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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 VQLPHWNNCRZGMY-VXQLKILPSA-N. The full InChI is InChI=1S/C23H27F3N4O3S.C23H29F2N5O4S.C22H30F2N6O3/c1-14(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;1-3-35(32,33)18-8-16(10-26-11-18)19-9-20(15-4-6-17(31)7-5-15)30-21(19)12-27-23(29-30)28-14(2)13-34-22(24)25;1-14(13-33-21(23)24)27-22-25-11-20-18(16-10-26-29(12-16)7-8-32-2)9-19(30(20)28-22)15-3-5-17(31)6-4-15/h8-9,11-15,17,31H,3-7,10H2,1-2H3;8-12,14-15,17,22,31H,3-7,13H2,1-2H3,(H,28,29);9-12,14-15,17,21,31H,3-8,13H2,1-2H3,(H,27,28)/t3*14-,15?,17?/m100/s1.

What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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 1470.65 g/mol, XLogP of 11.28, 25 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(5-ethylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methoxyethyl)pyrazol-4-yl]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 161371041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).