N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide

C25H27N5O2 — CID 162690719

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cccc(CC#N)n1
InChIInChI=1S/C25H27N5O2/c1-16(2)14-32-24-12-17(6-8-20(24)21-5-3-4-18(28-21)10-11-26)25(31)29-22-13-19-7-9-23(22)30(19)15-27/h3-6,8,12,16,19,22-23H,7,9-10,13-14H2,1-2H3,(H,29,31)/t19-,22+,23+/m0/s1
InChIKeyYKGSPQBKQXQESK-WWPVKYPJSA-N
MW429.52 g/mol
LogP3.67
Rot. Bonds7

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide (PubChem CID 162690719) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide
PubChem CID162690719
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cccc(CC#N)n1
InChIInChI=1S/C25H27N5O2/c1-16(2)14-32-24-12-17(6-8-20(24)21-5-3-4-18(28-21)10-11-26)25(31)29-22-13-19-7-9-23(22)30(19)15-27/h3-6,8,12,16,19,22-23H,7,9-10,13-14H2,1-2H3,(H,29,31)/t19-,22+,23+/m0/s1
InChIKeyYKGSPQBKQXQESK-WWPVKYPJSA-N
XLogP3.67
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.67
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-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide (CID 162690719) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-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-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide is CC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cccc(CC#N)n1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is YKGSPQBKQXQESK-WWPVKYPJSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16(2)14-32-24-12-17(6-8-20(24)21-5-3-4-18(28-21)10-11-26)25(31)29-22-13-19-7-9-23(22)30(19)15-27/h3-6,8,12,16,19,22-23H,7,9-10,13-14H2,1-2H3,(H,29,31)/t19-,22+,23+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 429.52 g/mol, XLogP of 3.67, 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-[6-(cyanomethyl)-2-pyridinyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 162690719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).