4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C23H27F3N8O2 — CID 155178890

IUPAC4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)CC(F)(F)F)ncc34)cn2)o1
InChIInChI=1S/C23H27F3N8O2/c1-13(8-23(24,25)26)29-22-27-10-20-18(7-19(34(20)32-22)15-3-5-17(35)6-4-15)16-9-28-33(11-16)12-21-31-30-14(2)36-21/h7,9-11,13,15,17,35H,3-6,8,12H2,1-2H3,(H,29,32)/t13-,15?,17?/m0/s1
InChIKeyCHGVMXMHMKUBCS-KTAKPFMOSA-N
MW504.52 g/mol
LogP4.10
Rot. Bonds7

About 4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178890) has the molecular formula C23H27F3N8O2 and a molecular weight of 504.52 g/mol. Its IUPAC name is 4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178890
Molecular FormulaC23H27F3N8O2
Molecular Weight504.52 g/mol
Exact Mass504.22
IUPAC Name4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)CC(F)(F)F)ncc34)cn2)o1
InChIInChI=1S/C23H27F3N8O2/c1-13(8-23(24,25)26)29-22-27-10-20-18(7-19(34(20)32-22)15-3-5-17(35)6-4-15)16-9-28-33(11-16)12-21-31-30-14(2)36-21/h7,9-11,13,15,17,35H,3-6,8,12H2,1-2H3,(H,29,32)/t13-,15?,17?/m0/s1
InChIKeyCHGVMXMHMKUBCS-KTAKPFMOSA-N
XLogP4.10
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178890) is 4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is Cc1nnc(Cn2cc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)CC(F)(F)F)ncc34)cn2)o1.
What is the InChIKey of 4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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 CHGVMXMHMKUBCS-KTAKPFMOSA-N. The full InChI is InChI=1S/C23H27F3N8O2/c1-13(8-23(24,25)26)29-22-27-10-20-18(7-19(34(20)32-22)15-3-5-17(35)6-4-15)16-9-28-33(11-16)12-21-31-30-14(2)36-21/h7,9-11,13,15,17,35H,3-6,8,12H2,1-2H3,(H,29,32)/t13-,15?,17?/m0/s1.
What are the key properties of 4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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 504.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-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 155178890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).