4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one

C25H32FN5O — CID 138544418

IUPAC4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
SMILESCCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3)cc(C3CCC(=O)CC3)n2n1
InChIInChI=1S/C25H32FN5O/c1-3-4-5-6-17(2)28-25-27-16-24-22(29-20-11-9-19(26)10-12-20)15-23(31(24)30-25)18-7-13-21(32)14-8-18/h9-12,15-18,29H,3-8,13-14H2,1-2H3,(H,28,30)/t17-/m0/s1
InChIKeyAPAKUXRXOLBJCX-KRWDZBQOSA-N
MW437.56 g/mol
LogP6.22
Rot. Bonds9

About 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one

4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one (PubChem CID 138544418) has the molecular formula C25H32FN5O and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
PubChem CID138544418
Molecular FormulaC25H32FN5O
Molecular Weight437.56 g/mol
Exact Mass437.26
IUPAC Name4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
SMILESCCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3)cc(C3CCC(=O)CC3)n2n1
InChIInChI=1S/C25H32FN5O/c1-3-4-5-6-17(2)28-25-27-16-24-22(29-20-11-9-19(26)10-12-20)15-23(31(24)30-25)18-7-13-21(32)14-8-18/h9-12,15-18,29H,3-8,13-14H2,1-2H3,(H,28,30)/t17-/m0/s1
InChIKeyAPAKUXRXOLBJCX-KRWDZBQOSA-N
XLogP6.22
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
The IUPAC name of 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one (CID 138544418) is 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
The canonical SMILES for 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one is CCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3)cc(C3CCC(=O)CC3)n2n1.
What is the InChIKey of 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
The InChIKey is APAKUXRXOLBJCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32FN5O/c1-3-4-5-6-17(2)28-25-27-16-24-22(29-20-11-9-19(26)10-12-20)15-23(31(24)30-25)18-7-13-21(32)14-8-18/h9-12,15-18,29H,3-8,13-14H2,1-2H3,(H,28,30)/t17-/m0/s1.
What are the key properties of 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one has a molecular weight of 437.56 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one is sourced from PubChem (CID 138544418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).