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

C21H25N5O2 — CID 162690924

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide
SMILESCCCOc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C21H25N5O2/c1-3-8-28-20-9-14(4-6-17(20)15-11-23-25(2)12-15)21(27)24-18-10-16-5-7-19(18)26(16)13-22/h4,6,9,11-12,16,18-19H,3,5,7-8,10H2,1-2H3,(H,24,27)/t16-,18+,19+/m0/s1
InChIKeyRDTAAKPUQAWKSS-QXAKKESOSA-N
MW379.46 g/mol
LogP2.69
Rot. Bonds6

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide (PubChem CID 162690924) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide
PubChem CID162690924
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide
SMILESCCCOc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C21H25N5O2/c1-3-8-28-20-9-14(4-6-17(20)15-11-23-25(2)12-15)21(27)24-18-10-16-5-7-19(18)26(16)13-22/h4,6,9,11-12,16,18-19H,3,5,7-8,10H2,1-2H3,(H,24,27)/t16-,18+,19+/m0/s1
InChIKeyRDTAAKPUQAWKSS-QXAKKESOSA-N
XLogP2.69
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865168
N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90385099
N-(1-benzyl-1H-pyrazol-4-yl)-3-ethoxybenzamide
CID 1223790
US10343992, Example 2
CID 122590765
N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118668486
US10112939, Example 106
CID 118879010
N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109182
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109183
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 171109184
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109185
N-[(1R)-1-[3-(1-cyclopropylpyrazol-4-yl)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109186
3-[[(1R,5S)-8-[(1-methylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52947523

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide (CID 162690924) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide is CCCOc1cc(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]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide?
The InChIKey is RDTAAKPUQAWKSS-QXAKKESOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-8-28-20-9-14(4-6-17(20)15-11-23-25(2)12-15)21(27)24-18-10-16-5-7-19(18)26(16)13-22/h4,6,9,11-12,16,18-19H,3,5,7-8,10H2,1-2H3,(H,24,27)/t16-,18+,19+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide has a molecular weight of 379.46 g/mol, XLogP of 2.69, 6 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]-4-(1-methylpyrazol-4-yl)-3-propoxybenzamide is sourced from PubChem (CID 162690924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).