N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide

C21H17F2N5O — CID 172536502

IUPACN-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide
SMILESN#CC1(c2ccc3cnc(NC(=O)Cc4cnn(C(F)F)c4)cc3c2)CC12CC2
InChIInChI=1S/C21H17F2N5O/c22-19(23)28-10-13(8-26-28)5-18(29)27-17-7-15-6-16(2-1-14(15)9-25-17)21(12-24)11-20(21)3-4-20/h1-2,6-10,19H,3-5,11H2,(H,25,27,29)
InChIKeyXBWGGVYUZZONLB-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.95
Rot. Bonds5

About N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide

N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 172536502) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide
PubChem CID172536502
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide
SMILESN#CC1(c2ccc3cnc(NC(=O)Cc4cnn(C(F)F)c4)cc3c2)CC12CC2
InChIInChI=1S/C21H17F2N5O/c22-19(23)28-10-13(8-26-28)5-18(29)27-17-7-15-6-16(2-1-14(15)9-25-17)21(12-24)11-20(21)3-4-20/h1-2,6-10,19H,3-5,11H2,(H,25,27,29)
InChIKeyXBWGGVYUZZONLB-UHFFFAOYSA-N
XLogP3.95
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide 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-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide (CID 172536502) is N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide is N#CC1(c2ccc3cnc(NC(=O)Cc4cnn(C(F)F)c4)cc3c2)CC12CC2.
What is the InChIKey of N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is XBWGGVYUZZONLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c22-19(23)28-10-13(8-26-28)5-18(29)27-17-7-15-6-16(2-1-14(15)9-25-17)21(12-24)11-20(21)3-4-20/h1-2,6-10,19H,3-5,11H2,(H,25,27,29).
What are the key properties of N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide?
N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide has a molecular weight of 393.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanospiro[2.2]pentan-2-yl)isoquinolin-3-yl]-2-[1-(difluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 172536502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).