1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

C28H33N7O3 — CID 130363168

IUPAC1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](O)C[C@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H33N7O3/c1-17(2)28(37)33-15-21(36)13-24(33)18-4-3-5-19(12-18)25-14-22(26-27(29)30-16-32-35(25)26)23-6-9-31-34(23)20-7-10-38-11-8-20/h3-6,9,12,14,16-17,20-21,24,36H,7-8,10-11,13,15H2,1-2H3,(H2,29,30,32)/t21-,24+/m1/s1
InChIKeySUYOFLPWVHGGFW-QPPBQGQZSA-N
MW515.62 g/mol
LogP3.48
Rot. Bonds5

About 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 130363168) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID130363168
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](O)C[C@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H33N7O3/c1-17(2)28(37)33-15-21(36)13-24(33)18-4-3-5-19(12-18)25-14-22(26-27(29)30-16-32-35(25)26)23-6-9-31-34(23)20-7-10-38-11-8-20/h3-6,9,12,14,16-17,20-21,24,36H,7-8,10-11,13,15H2,1-2H3,(H2,29,30,32)/t21-,24+/m1/s1
InChIKeySUYOFLPWVHGGFW-QPPBQGQZSA-N
XLogP3.48
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 130363168) is 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@H](O)C[C@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is SUYOFLPWVHGGFW-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-17(2)28(37)33-15-21(36)13-24(33)18-4-3-5-19(12-18)25-14-22(26-27(29)30-16-32-35(25)26)23-6-9-31-34(23)20-7-10-38-11-8-20/h3-6,9,12,14,16-17,20-21,24,36H,7-8,10-11,13,15H2,1-2H3,(H2,29,30,32)/t21-,24+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 515.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 130363168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).