N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide

C22H20FN7O — CID 162481794

IUPACN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1cc(-c2cnccc2Nc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H20FN7O/c23-14-2-4-15(5-3-14)26-17-7-8-25-10-16(17)18-9-19(29-28-18)22(31)27-21-13-1-6-20(21)30(11-13)12-24/h2-5,7-10,13,20-21H,1,6,11H2,(H,25,26)(H,27,31)(H,28,29)/t13?,20?,21-/m1/s1
InChIKeyCGGLLCDAQXZBNF-CLMIIXDFSA-N
MW417.45 g/mol
LogP3.03
Rot. Bonds5

About N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide

N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide (PubChem CID 162481794) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide
PubChem CID162481794
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC NameN-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide
SMILESN#CN1CC2CCC1[C@@H]2NC(=O)c1cc(-c2cnccc2Nc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H20FN7O/c23-14-2-4-15(5-3-14)26-17-7-8-25-10-16(17)18-9-19(29-28-18)22(31)27-21-13-1-6-20(21)30(11-13)12-24/h2-5,7-10,13,20-21H,1,6,11H2,(H,25,26)(H,27,31)(H,28,29)/t13?,20?,21-/m1/s1
InChIKeyCGGLLCDAQXZBNF-CLMIIXDFSA-N
XLogP3.03
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162481898
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 166843365
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(4-phenoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 166843442
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-(3-phenylsulfanyl-4-pyridinyl)-1H-pyrazole-5-carboxamide
CID 167261627
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667
2-[[3-(4-fluoroanilino)-4-pyridinyl]amino]-2-oxoacetic acid
CID 118961550
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 51948560
N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481849
[(1S,2R)-2-[4-cyano-3-(4-fluoroanilino)anilino]cyclohexyl]carbamic acid
CID 67775635
N-cycloheptyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514437
N-[4-[(3-cyano-4-pyridinyl)amino]phenyl]cyclopropanecarboxamide
CID 100618809
3-(2-fluorophenyl)-N-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1H-pyrazole-5-carboxamide
CID 97149757

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide (CID 162481794) is N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide is N#CN1CC2CCC1[C@@H]2NC(=O)c1cc(-c2cnccc2Nc2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide?
The InChIKey is CGGLLCDAQXZBNF-CLMIIXDFSA-N. The full InChI is InChI=1S/C22H20FN7O/c23-14-2-4-15(5-3-14)26-17-7-8-25-10-16(17)18-9-19(29-28-18)22(31)27-21-13-1-6-20(21)30(11-13)12-24/h2-5,7-10,13,20-21H,1,6,11H2,(H,25,26)(H,27,31)(H,28,29)/t13?,20?,21-/m1/s1.
What are the key properties of N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide?
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).