4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C29H38F3N7O2 — CID 155269701

IUPAC4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCN4CCC[C@@H]4C3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C29H38F3N7O2/c30-29(31,32)24-18-34-28(36-27(24)33-9-2-11-38-14-16-41-15-8-26(38)40)35-25-7-6-21(17-23(25)20-4-5-20)39-13-12-37-10-1-3-22(37)19-39/h6-7,17-18,20,22H,1-5,8-16,19H2,(H2,33,34,35,36)/t22-/m1/s1
InChIKeyYBORTFAHOSEYGL-JOCHJYFZSA-N
MW573.66 g/mol
LogP4.45
Rot. Bonds9

About 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269701) has the molecular formula C29H38F3N7O2 and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155269701
Molecular FormulaC29H38F3N7O2
Molecular Weight573.66 g/mol
Exact Mass573.30
IUPAC Name4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCN4CCC[C@@H]4C3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C29H38F3N7O2/c30-29(31,32)24-18-34-28(36-27(24)33-9-2-11-38-14-16-41-15-8-26(38)40)35-25-7-6-21(17-23(25)20-4-5-20)39-13-12-37-10-1-3-22(37)19-39/h6-7,17-18,20,22H,1-5,8-16,19H2,(H2,33,34,35,36)/t22-/m1/s1
InChIKeyYBORTFAHOSEYGL-JOCHJYFZSA-N
XLogP4.45
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269701) is 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is O=C1CCOCCN1CCCNc1nc(Nc2ccc(N3CCN4CCC[C@@H]4C3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is YBORTFAHOSEYGL-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H38F3N7O2/c30-29(31,32)24-18-34-28(36-27(24)33-9-2-11-38-14-16-41-15-8-26(38)40)35-25-7-6-21(17-23(25)20-4-5-20)39-13-12-37-10-1-3-22(37)19-39/h6-7,17-18,20,22H,1-5,8-16,19H2,(H2,33,34,35,36)/t22-/m1/s1.
What are the key properties of 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 573.66 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopropylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).