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

C23H29N5O2 — CID 162690600

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
SMILESCCn1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)cn1
InChIInChI=1S/C23H29N5O2/c1-4-27-12-17(11-25-27)19-7-5-16(9-22(19)30-13-15(2)3)23(29)26-20-10-18-6-8-21(20)28(18)14-24/h5,7,9,11-12,15,18,20-21H,4,6,8,10,13H2,1-3H3,(H,26,29)/t18-,20+,21+/m0/s1
InChIKeyGAJDQSAUWLDSDJ-CEWLAPEOSA-N
MW407.52 g/mol
LogP3.42
Rot. Bonds7

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide (PubChem CID 162690600) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
PubChem CID162690600
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
SMILESCCn1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)cn1
InChIInChI=1S/C23H29N5O2/c1-4-27-12-17(11-25-27)19-7-5-16(9-22(19)30-13-15(2)3)23(29)26-20-10-18-6-8-21(20)28(18)14-24/h5,7,9,11-12,15,18,20-21H,4,6,8,10,13H2,1-3H3,(H,26,29)/t18-,20+,21+/m0/s1
InChIKeyGAJDQSAUWLDSDJ-CEWLAPEOSA-N
XLogP3.42
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.42
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]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide (CID 162690600) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide is CCn1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC(C)C)cn1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
The InChIKey is GAJDQSAUWLDSDJ-CEWLAPEOSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-27-12-17(11-25-27)19-7-5-16(9-22(19)30-13-15(2)3)23(29)26-20-10-18-6-8-21(20)28(18)14-24/h5,7,9,11-12,15,18,20-21H,4,6,8,10,13H2,1-3H3,(H,26,29)/t18-,20+,21+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide has a molecular weight of 407.52 g/mol, XLogP of 3.42, 7 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-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 162690600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).