4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C29H28FN7O2 — CID 134435772

IUPAC4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)C(CN)c3ccc(F)cc3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H28FN7O2/c1-2-39-24-10-25(28-20(11-31)14-34-36(28)17-24)19-5-8-27(33-13-19)35-15-22-9-23(16-35)37(22)29(38)26(12-32)18-3-6-21(30)7-4-18/h3-8,10,13-14,17,22-23,26H,2,9,12,15-16,32H2,1H3
InChIKeyGUQUUPKCBLRRMU-UHFFFAOYSA-N
MW525.59 g/mol
LogP3.34
Rot. Bonds7

About 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134435772) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID134435772
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)C(CN)c3ccc(F)cc3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H28FN7O2/c1-2-39-24-10-25(28-20(11-31)14-34-36(28)17-24)19-5-8-27(33-13-19)35-15-22-9-23(16-35)37(22)29(38)26(12-32)18-3-6-21(30)7-4-18/h3-8,10,13-14,17,22-23,26H,2,9,12,15-16,32H2,1H3
InChIKeyGUQUUPKCBLRRMU-UHFFFAOYSA-N
XLogP3.34
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134435772) is 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)C(CN)c3ccc(F)cc3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is GUQUUPKCBLRRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-2-39-24-10-25(28-20(11-31)14-34-36(28)17-24)19-5-8-27(33-13-19)35-15-22-9-23(16-35)37(22)29(38)26(12-32)18-3-6-21(30)7-4-18/h3-8,10,13-14,17,22-23,26H,2,9,12,15-16,32H2,1H3.
What are the key properties of 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 525.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[3-amino-2-(4-fluorophenyl)propanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134435772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).