4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C26H34F3N7O4S — CID 155178872

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H34F3N7O4S/c1-17(16-40-2)32-25-31-15-23-21(14-22(36(23)33-25)18-3-5-20(37)6-4-18)19-7-8-30-24(13-19)34-9-11-35(12-10-34)41(38,39)26(27,28)29/h7-8,13-15,17-18,20,37H,3-6,9-12,16H2,1-2H3,(H,32,33)/t17-,18?,20?/m0/s1
InChIKeySJXRLXBWKOQLGA-ZJRDLVKKSA-N
MW597.66 g/mol
LogP3.23
Rot. Bonds8

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178872) has the molecular formula C26H34F3N7O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178872
Molecular FormulaC26H34F3N7O4S
Molecular Weight597.66 g/mol
Exact Mass597.23
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H34F3N7O4S/c1-17(16-40-2)32-25-31-15-23-21(14-22(36(23)33-25)18-3-5-20(37)6-4-18)19-7-8-30-24(13-19)34-9-11-35(12-10-34)41(38,39)26(27,28)29/h7-8,13-15,17-18,20,37H,3-6,9-12,16H2,1-2H3,(H,32,33)/t17-,18?,20?/m0/s1
InChIKeySJXRLXBWKOQLGA-ZJRDLVKKSA-N
XLogP3.23
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]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-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178872) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is SJXRLXBWKOQLGA-ZJRDLVKKSA-N. The full InChI is InChI=1S/C26H34F3N7O4S/c1-17(16-40-2)32-25-31-15-23-21(14-22(36(23)33-25)18-3-5-20(37)6-4-18)19-7-8-30-24(13-19)34-9-11-35(12-10-34)41(38,39)26(27,28)29/h7-8,13-15,17-18,20,37H,3-6,9-12,16H2,1-2H3,(H,32,33)/t17-,18?,20?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 597.66 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).