2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide

C24H20ClFN4O — CID 146381794

IUPAC2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cc(F)cc(C4(C#N)CC4)c3)cc1Cl)C2
InChIInChI=1S/C24H20ClFN4O/c25-20-9-14(15-7-16(10-17(26)8-15)24(12-27)5-6-24)1-3-19(20)23(31)29-21-11-18-2-4-22(21)30(18)13-28/h1,3,7-10,18,21-22H,2,4-6,11H2,(H,29,31)/t18-,21+,22+/m0/s1
InChIKeyXGSBKMNIYLGIOL-VLCRHTCISA-N
MW434.90 g/mol
LogP4.52
Rot. Bonds4

About 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide

2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide (PubChem CID 146381794) has the molecular formula C24H20ClFN4O and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide
PubChem CID146381794
Molecular FormulaC24H20ClFN4O
Molecular Weight434.90 g/mol
Exact Mass434.13
IUPAC Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cc(F)cc(C4(C#N)CC4)c3)cc1Cl)C2
InChIInChI=1S/C24H20ClFN4O/c25-20-9-14(15-7-16(10-17(26)8-15)24(12-27)5-6-24)1-3-19(20)23(31)29-21-11-18-2-4-22(21)30(18)13-28/h1,3,7-10,18,21-22H,2,4-6,11H2,(H,29,31)/t18-,21+,22+/m0/s1
InChIKeyXGSBKMNIYLGIOL-VLCRHTCISA-N
XLogP4.52
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide (CID 146381794) is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cc(F)cc(C4(C#N)CC4)c3)cc1Cl)C2.
What is the InChIKey of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide?
The InChIKey is XGSBKMNIYLGIOL-VLCRHTCISA-N. The full InChI is InChI=1S/C24H20ClFN4O/c25-20-9-14(15-7-16(10-17(26)8-15)24(12-27)5-6-24)1-3-19(20)23(31)29-21-11-18-2-4-22(21)30(18)13-28/h1,3,7-10,18,21-22H,2,4-6,11H2,(H,29,31)/t18-,21+,22+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide?
2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide has a molecular weight of 434.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzamide is sourced from PubChem (CID 146381794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).