4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C43H49F6N11O3S — CID 155178658

IUPAC4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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[H]N=S(C)(=O)c1ccc(-c2cc(C3CCC(Oc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)CC(F)(F)F)ncc56)cn4)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1
InChIInChI=1S/C43H49F6N11O3S/c1-24(18-42(44,45)46)55-40-53-22-36-32(16-34(59(36)57-40)26-4-10-30(61)11-5-26)28-8-14-38(51-20-28)63-31-12-6-27(7-13-31)35-17-33(29-9-15-39(52-21-29)64(3,50)62)37-23-54-41(58-60(35)37)56-25(2)19-43(47,48)49/h8-9,14-17,20-27,30-31,50,61H,4-7,10-13,18-19H2,1-3H3,(H,55,57)(H,56,58)/t24-,25-,26?,27?,30?,31?,64?/m0/s1
InChIKeyKNUCXRFKOFFZNA-QFNSAXCCSA-N
MW913.99 g/mol
LogP9.56
Rot. Bonds13

About 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 155178658) has the molecular formula C43H49F6N11O3S and a molecular weight of 913.99 g/mol. Its IUPAC name is 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 Name4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 CID155178658
Molecular FormulaC43H49F6N11O3S
Molecular Weight913.99 g/mol
Exact Mass913.36
IUPAC Name4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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[H]N=S(C)(=O)c1ccc(-c2cc(C3CCC(Oc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)CC(F)(F)F)ncc56)cn4)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1
InChIInChI=1S/C43H49F6N11O3S/c1-24(18-42(44,45)46)55-40-53-22-36-32(16-34(59(36)57-40)26-4-10-30(61)11-5-26)28-8-14-38(51-20-28)63-31-12-6-27(7-13-31)35-17-33(29-9-15-39(52-21-29)64(3,50)62)37-23-54-41(58-60(35)37)56-25(2)19-43(47,48)49/h8-9,14-17,20-27,30-31,50,61H,4-7,10-13,18-19H2,1-3H3,(H,55,57)(H,56,58)/t24-,25-,26?,27?,30?,31?,64?/m0/s1
InChIKeyKNUCXRFKOFFZNA-QFNSAXCCSA-N
XLogP9.56
TPSA180.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.99
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 155178658) is 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 [H]N=S(C)(=O)c1ccc(-c2cc(C3CCC(Oc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)CC(F)(F)F)ncc56)cn4)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.
What is the InChIKey of 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 KNUCXRFKOFFZNA-QFNSAXCCSA-N. The full InChI is InChI=1S/C43H49F6N11O3S/c1-24(18-42(44,45)46)55-40-53-22-36-32(16-34(59(36)57-40)26-4-10-30(61)11-5-26)28-8-14-38(51-20-28)63-31-12-6-27(7-13-31)35-17-33(29-9-15-39(52-21-29)64(3,50)62)37-23-54-41(58-60(35)37)56-25(2)19-43(47,48)49/h8-9,14-17,20-27,30-31,50,61H,4-7,10-13,18-19H2,1-3H3,(H,55,57)(H,56,58)/t24-,25-,26?,27?,30?,31?,64?/m0/s1.
What are the key properties of 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 913.99 g/mol, XLogP of 9.56, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[4-[5-[6-(methylsulfonimidoyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-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 155178658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).