N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

C29H28FN7O3 — CID 155296176

IUPACN-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC(C)(O)COc1cc(-c2ccc(-c3cccc(NC(=O)N4C5CNCC4C5)c3)nc2)c2c(C#N)cnn2c1F
InChIInChI=1S/C29H28FN7O3/c1-29(2,39)16-40-25-10-23(26-19(11-31)13-34-37(26)27(25)30)18-6-7-24(33-12-18)17-4-3-5-20(8-17)35-28(38)36-21-9-22(36)15-32-14-21/h3-8,10,12-13,21-22,32,39H,9,14-16H2,1-2H3,(H,35,38)
InChIKeyHXYVSKZMMFTYFG-UHFFFAOYSA-N
MW541.59 g/mol
LogP3.80
Rot. Bonds6

About N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 155296176) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID155296176
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC NameN-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC(C)(O)COc1cc(-c2ccc(-c3cccc(NC(=O)N4C5CNCC4C5)c3)nc2)c2c(C#N)cnn2c1F
InChIInChI=1S/C29H28FN7O3/c1-29(2,39)16-40-25-10-23(26-19(11-31)13-34-37(26)27(25)30)18-6-7-24(33-12-18)17-4-3-5-20(8-17)35-28(38)36-21-9-22(36)15-32-14-21/h3-8,10,12-13,21-22,32,39H,9,14-16H2,1-2H3,(H,35,38)
InChIKeyHXYVSKZMMFTYFG-UHFFFAOYSA-N
XLogP3.80
TPSA127.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (CID 155296176) is N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is CC(C)(O)COc1cc(-c2ccc(-c3cccc(NC(=O)N4C5CNCC4C5)c3)nc2)c2c(C#N)cnn2c1F.
What is the InChIKey of N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is HXYVSKZMMFTYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-29(2,39)16-40-25-10-23(26-19(11-31)13-34-37(26)27(25)30)18-6-7-24(33-12-18)17-4-3-5-20(8-17)35-28(38)36-21-9-22(36)15-32-14-21/h3-8,10,12-13,21-22,32,39H,9,14-16H2,1-2H3,(H,35,38).
What are the key properties of N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[3-cyano-7-fluoro-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 155296176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).