2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide

C20H17ClF2N4O2 — CID 162690899

IUPAC2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cccc(OC(F)F)n3)cc1Cl)C2
InChIInChI=1S/C20H17ClF2N4O2/c21-14-8-11(15-2-1-3-18(25-15)29-20(22)23)4-6-13(14)19(28)26-16-9-12-5-7-17(16)27(12)10-24/h1-4,6,8,12,16-17,20H,5,7,9H2,(H,26,28)/t12-,16+,17+/m0/s1
InChIKeyOWBDUOWHVHYSSW-JCURWCKSSA-N
MW418.83 g/mol
LogP3.82
Rot. Bonds5

About 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide

2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide (PubChem CID 162690899) has the molecular formula C20H17ClF2N4O2 and a molecular weight of 418.83 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide
PubChem CID162690899
Molecular FormulaC20H17ClF2N4O2
Molecular Weight418.83 g/mol
Exact Mass418.10
IUPAC Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cccc(OC(F)F)n3)cc1Cl)C2
InChIInChI=1S/C20H17ClF2N4O2/c21-14-8-11(15-2-1-3-18(25-15)29-20(22)23)4-6-13(14)19(28)26-16-9-12-5-7-17(16)27(12)10-24/h1-4,6,8,12,16-17,20H,5,7,9H2,(H,26,28)/t12-,16+,17+/m0/s1
InChIKeyOWBDUOWHVHYSSW-JCURWCKSSA-N
XLogP3.82
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-(difluoromethoxy)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide (CID 162690899) is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cccc(OC(F)F)n3)cc1Cl)C2.
What is the InChIKey of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide?
The InChIKey is OWBDUOWHVHYSSW-JCURWCKSSA-N. The full InChI is InChI=1S/C20H17ClF2N4O2/c21-14-8-11(15-2-1-3-18(25-15)29-20(22)23)4-6-13(14)19(28)26-16-9-12-5-7-17(16)27(12)10-24/h1-4,6,8,12,16-17,20H,5,7,9H2,(H,26,28)/t12-,16+,17+/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-[6-(difluoromethoxy)-2-pyridinyl]benzamide?
2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(difluoromethoxy)-2-pyridinyl]benzamide has a molecular weight of 418.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[6-(difluoromethoxy)-2-pyridinyl]benzamide is sourced from PubChem (CID 162690899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).