N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide

C19H21N5O2 — CID 162690629

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C19H21N5O2/c1-23-10-13(9-21-23)15-5-3-12(7-18(15)26-2)19(25)22-16-8-14-4-6-17(16)24(14)11-20/h3,5,7,9-10,14,16-17H,4,6,8H2,1-2H3,(H,22,25)/t14-,16+,17+/m0/s1
InChIKeyQRXZWIRXTFMGCI-USXIJHARSA-N
MW351.41 g/mol
LogP1.91
Rot. Bonds4

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 162690629) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID162690629
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C19H21N5O2/c1-23-10-13(9-21-23)15-5-3-12(7-18(15)26-2)19(25)22-16-8-14-4-6-17(16)24(14)11-20/h3,5,7,9-10,14,16-17H,4,6,8H2,1-2H3,(H,22,25)/t14-,16+,17+/m0/s1
InChIKeyQRXZWIRXTFMGCI-USXIJHARSA-N
XLogP1.91
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide 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-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (CID 162690629) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is QRXZWIRXTFMGCI-USXIJHARSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23-10-13(9-21-23)15-5-3-12(7-18(15)26-2)19(25)22-16-8-14-4-6-17(16)24(14)11-20/h3,5,7,9-10,14,16-17H,4,6,8H2,1-2H3,(H,22,25)/t14-,16+,17+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 351.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 162690629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).