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[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C29H33FN8O4 — CID 156761895

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(COC(=O)N4CCC(N5CCCCC5)CC4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C29H33FN8O4/c1-17(39)20-11-21(23(30)12-24(20)31)26-25-27(42-35-28(25)32)22(14-33-26)18-13-34-38(15-18)16-41-29(40)37-9-5-19(6-10-37)36-7-3-2-4-8-36/h11-15,19H,2-10,16,31H2,1H3,(H2,32,35)
InChIKeyGOYNGSSSMKYPRH-UHFFFAOYSA-N
MW576.63 g/mol
LogP4.30
Rot. Bonds6

About [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 156761895) has the molecular formula C29H33FN8O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID156761895
Molecular FormulaC29H33FN8O4
Molecular Weight576.63 g/mol
Exact Mass576.26
IUPAC Name[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(COC(=O)N4CCC(N5CCCCC5)CC4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C29H33FN8O4/c1-17(39)20-11-21(23(30)12-24(20)31)26-25-27(42-35-28(25)32)22(14-33-26)18-13-34-38(15-18)16-41-29(40)37-9-5-19(6-10-37)36-7-3-2-4-8-36/h11-15,19H,2-10,16,31H2,1H3,(H2,32,35)
InChIKeyGOYNGSSSMKYPRH-UHFFFAOYSA-N
XLogP4.30
TPSA158.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 156761895) is [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is CC(=O)c1cc(-c2ncc(-c3cnn(COC(=O)N4CCC(N5CCCCC5)CC4)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is GOYNGSSSMKYPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O4/c1-17(39)20-11-21(23(30)12-24(20)31)26-25-27(42-35-28(25)32)22(14-33-26)18-13-34-38(15-18)16-41-29(40)37-9-5-19(6-10-37)36-7-3-2-4-8-36/h11-15,19H,2-10,16,31H2,1H3,(H2,32,35).
What are the key properties of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 576.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 156761895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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