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

C20H23N5O2 — CID 150602712

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCCOc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C20H23N5O2/c1-3-27-19-8-13(4-6-16(19)14-10-22-24(2)11-14)20(26)23-17-9-15-5-7-18(17)25(15)12-21/h4,6,8,10-11,15,17-18H,3,5,7,9H2,1-2H3,(H,23,26)/t15-,17+,18+/m0/s1
InChIKeyISFGYHICKBHFOR-CGTJXYLNSA-N
MW365.44 g/mol
LogP2.30
Rot. Bonds5

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 150602712) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID150602712
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCCOc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C20H23N5O2/c1-3-27-19-8-13(4-6-16(19)14-10-22-24(2)11-14)20(26)23-17-9-15-5-7-18(17)25(15)12-21/h4,6,8,10-11,15,17-18H,3,5,7,9H2,1-2H3,(H,23,26)/t15-,17+,18+/m0/s1
InChIKeyISFGYHICKBHFOR-CGTJXYLNSA-N
XLogP2.30
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-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-ethoxy-4-(1-methylpyrazol-4-yl)benzamide (CID 150602712) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-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-ethoxy-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-ethoxy-4-(1-methylpyrazol-4-yl)benzamide is CCOc1cc(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-ethoxy-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is ISFGYHICKBHFOR-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-3-27-19-8-13(4-6-16(19)14-10-22-24(2)11-14)20(26)23-17-9-15-5-7-18(17)25(15)12-21/h4,6,8,10-11,15,17-18H,3,5,7,9H2,1-2H3,(H,23,26)/t15-,17+,18+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-4-(1-methylpyrazol-4-yl)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-ethoxy-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 365.44 g/mol, XLogP of 2.30, 5 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-ethoxy-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 150602712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).